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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:49:48 UTC

Update Date

2022-03-07 02:56:54 UTC

HMDB ID

HMDB0041171

Secondary Accession Numbers

HMDB41171

Metabolite Identification

Common Name

Peonidin 3-lathyroside

Description

Peonidin 3-lathyroside, also known as obtusin, belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Peonidin 3-lathyroside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, peonidin 3-lathyroside has been detected, but not quantified in, green vegetables. This could make peonidin 3-lathyroside a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061312262D          

 42 46  0  0  0  0            999 V2000
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  0  0  0  0
 14  5  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17  4  1  0  0  0  0
 17 13  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 10  1  0  0  0  0
 24 18  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28  8  1  0  0  0  0
 29 11  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
 33 20  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  1  1  0  0  0  0
 37 17  1  0  0  0  0
 38  9  1  0  0  0  0
 38 26  1  0  0  0  0
 39 16  2  0  0  0  0
 39 24  1  0  0  0  0
 40 18  1  0  0  0  0
 40 27  1  0  0  0  0
 41 19  1  0  0  0  0
 41 27  1  0  0  0  0
 42 25  1  0  0  0  0
 42 26  1  0  0  0  0
M  CHG  1  39   1
M  END

HMDB0041171
     RDKit          3D
Peonidin 3-lathyroside
 73 77  0  0  0  0  0  0  0  0999 V2000
   -5.1663    3.0174   -2.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    3.7630   -1.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485    3.1040   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    1.7516   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    1.0835   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -0.3375   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072   -0.9659   -1.0220 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.0925   -2.2555   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -2.8101   -1.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941   -4.1756   -2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963   -4.7358   -2.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319   -5.0315   -1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -4.4927   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -5.3553   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165   -3.1152   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -2.5346    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -1.1487    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413   -0.6052    1.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -1.1418    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -0.7869    3.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842    0.2360    3.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    0.2112    5.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407    1.2722    5.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    0.2827    3.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    1.5018    2.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246   -0.8268    2.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -2.0231    3.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -0.7596    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    0.4712    0.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    0.3601   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    0.7095   -1.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    0.7321   -2.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    0.0019   -3.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    0.0706   -4.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925    0.7406   -2.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    1.8073   -3.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    1.1954   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    2.5469   -1.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    1.9051    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677    3.3062    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    3.8915   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    5.2752   -0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    2.6232   -3.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599    3.6684   -2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5781    2.1886   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322    1.1726   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802   -2.1424   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0758   -4.9462   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867   -6.0959   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -5.1209    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -3.1698    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422   -2.2432    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    1.1919    3.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    0.3910    5.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -0.7593    5.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    1.1971    6.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    0.1321    4.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    2.2381    3.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -0.7075    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -1.9208    4.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -1.5160    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775   -0.7141   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    1.8021   -3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    0.3450   -3.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -1.0710   -2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    0.0825   -4.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    0.0707   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    2.3041   -2.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4832    1.1381   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321    2.7079   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    1.4653    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552    3.8699    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    5.6835   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 17  6  1  0
 28 19  1  0
 37 30  1  0
 15  8  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 16 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 42 73  1  0
M  CHG  1   7   1
M  END


  Mrv0541 05061312262D          

 42 46  0  0  0  0            999 V2000
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  0  0  0  0
 14  5  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17  4  1  0  0  0  0
 17 13  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 10  1  0  0  0  0
 24 18  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28  8  1  0  0  0  0
 29 11  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
 33 20  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  1  1  0  0  0  0
 37 17  1  0  0  0  0
 38  9  1  0  0  0  0
 38 26  1  0  0  0  0
 39 16  2  0  0  0  0
 39 24  1  0  0  0  0
 40 18  1  0  0  0  0
 40 27  1  0  0  0  0
 41 19  1  0  0  0  0
 41 27  1  0  0  0  0
 42 25  1  0  0  0  0
 42 26  1  0  0  0  0
M  CHG  1  39   1
M  END
> <DATABASE_ID>
HMDB0041171

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-37-17-4-10(2-3-13(17)30)24-18(7-12-14(31)5-11(29)6-16(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/p+1

> <INCHI_KEY>
PYUGATAPBPHGFK-UHFFFAOYSA-O

> <FORMULA>
C27H31O15

> <MOLECULAR_WEIGHT>
595.526

> <EXACT_MASS>
595.166295322

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.27200992134273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-1.0255000000000005

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.538789446102224

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.395522207792117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580682626249

> <JCHEM_POLAR_SURFACE_AREA>
241.35999999999993

> <JCHEM_REFRACTIVITY>
147.19060000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041171
     RDKit          3D
Peonidin 3-lathyroside
 73 77  0  0  0  0  0  0  0  0999 V2000
   -5.1663    3.0174   -2.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    3.7630   -1.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485    3.1040   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    1.7516   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    1.0835   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -0.3375   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072   -0.9659   -1.0220 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.0925   -2.2555   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -2.8101   -1.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941   -4.1756   -2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963   -4.7358   -2.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319   -5.0315   -1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -4.4927   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -5.3553   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165   -3.1152   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -2.5346    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -1.1487    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413   -0.6052    1.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -1.1418    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -0.7869    3.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842    0.2360    3.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    0.2112    5.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407    1.2722    5.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    0.2827    3.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    1.5018    2.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246   -0.8268    2.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -2.0231    3.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -0.7596    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    0.4712    0.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    0.3601   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    0.7095   -1.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    0.7321   -2.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    0.0019   -3.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    0.0706   -4.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925    0.7406   -2.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    1.8073   -3.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    1.1954   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    2.5469   -1.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    1.9051    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677    3.3062    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    3.8915   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    5.2752   -0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    2.6232   -3.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599    3.6684   -2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5781    2.1886   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322    1.1726   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802   -2.1424   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0758   -4.9462   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867   -6.0959   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -5.1209    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -3.1698    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422   -2.2432    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    1.1919    3.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    0.3910    5.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -0.7593    5.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    1.1971    6.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    0.1321    4.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    2.2381    3.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -0.7075    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -1.9208    4.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -1.5160    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775   -0.7141   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    1.8021   -3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    0.3450   -3.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -1.0710   -2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    0.0825   -4.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    0.0707   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    2.3041   -2.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4832    1.1381   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321    2.7079   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    1.4653    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552    3.8699    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    5.6835   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 17  6  1  0
 28 19  1  0
 37 30  1  0
 15  8  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 16 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 42 73  1  0
M  CHG  1   7   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      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   40  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1   37                                                            
CONECT    2    3   10                                                       
CONECT    3    2   13                                                       
CONECT    4   10   17                                                       
CONECT    5   11   14                                                       
CONECT    6   11   16                                                       
CONECT    7   12   18                                                       
CONECT    8   19   28                                                       
CONECT    9   15   38                                                       
CONECT   10    2    4   24                                                  
CONECT   11    5    6   29                                                  
CONECT   12    7   14   16                                                  
CONECT   13    3   17   30                                                  
CONECT   14    5   12   31                                                  
CONECT   15    9   20   32                                                  
CONECT   16    6   12   39                                                  
CONECT   17    4   13   37                                                  
CONECT   18    7   24   40                                                  
CONECT   19    8   21   41                                                  
CONECT   20   15   23   33                                                  
CONECT   21   19   22   34                                                  
CONECT   22   21   25   35                                                  
CONECT   23   20   26   36                                                  
CONECT   24   10   18   39                                                  
CONECT   25   22   27   42                                                  
CONECT   26   23   38   42                                                  
CONECT   27   25   40   41                                                  
CONECT   28    8                                                            
CONECT   29   11                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37    1   17                                                       
CONECT   38    9   26                                                       
CONECT   39   16   24                                                       
CONECT   40   18   27                                                       
CONECT   41   19   27                                                       
CONECT   42   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0041171
HETATM    1  C1  UNL     1      -5.166   3.017  -2.496  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.227   3.763  -1.737  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.249   3.104  -1.014  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.109   1.752  -0.972  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.102   1.083  -0.228  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.089  -0.338  -0.285  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.007  -0.966  -1.022  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -3.093  -2.255  -1.149  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.080  -2.810  -1.936  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.194  -4.176  -2.088  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.196  -4.736  -2.887  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.332  -5.032  -1.465  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.321  -4.493  -0.660  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.452  -5.355  -0.032  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.216  -3.115  -0.514  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.243  -2.535   0.263  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.206  -1.149   0.357  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.241  -0.605   1.126  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.781  -1.142   1.895  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.573  -0.787   3.196  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.284   0.236   3.716  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.107   0.211   5.237  1.00  0.00           C  
HETATM   23  O7  UNL     1       1.841   1.272   5.807  1.00  0.00           O  
HETATM   24  C17 UNL     1       2.736   0.283   3.428  1.00  0.00           C  
HETATM   25  O8  UNL     1       3.096   1.502   2.900  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.125  -0.827   2.474  1.00  0.00           C  
HETATM   27  O9  UNL     1       2.967  -2.023   3.133  1.00  0.00           O  
HETATM   28  C19 UNL     1       2.133  -0.760   1.347  1.00  0.00           C  
HETATM   29  O10 UNL     1       2.110   0.471   0.699  1.00  0.00           O  
HETATM   30  C20 UNL     1       2.457   0.360  -0.629  1.00  0.00           C  
HETATM   31  O11 UNL     1       1.361   0.709  -1.446  1.00  0.00           O  
HETATM   32  C21 UNL     1       1.677   0.732  -2.782  1.00  0.00           C  
HETATM   33  C22 UNL     1       2.963   0.002  -3.098  1.00  0.00           C  
HETATM   34  O12 UNL     1       3.171   0.071  -4.487  1.00  0.00           O  
HETATM   35  C23 UNL     1       4.092   0.741  -2.413  1.00  0.00           C  
HETATM   36  O13 UNL     1       4.449   1.807  -3.235  1.00  0.00           O  
HETATM   37  C24 UNL     1       3.620   1.195  -1.050  1.00  0.00           C  
HETATM   38  O14 UNL     1       3.277   2.547  -1.167  1.00  0.00           O  
HETATM   39  C25 UNL     1      -1.271   1.905   0.452  1.00  0.00           C  
HETATM   40  C26 UNL     1      -1.368   3.306   0.445  1.00  0.00           C  
HETATM   41  C27 UNL     1      -2.367   3.892  -0.297  1.00  0.00           C  
HETATM   42  O15 UNL     1      -2.469   5.275  -0.310  1.00  0.00           O  
HETATM   43  H1  UNL     1      -4.715   2.623  -3.425  1.00  0.00           H  
HETATM   44  H2  UNL     1      -6.060   3.668  -2.721  1.00  0.00           H  
HETATM   45  H3  UNL     1      -5.578   2.189  -1.849  1.00  0.00           H  
HETATM   46  H4  UNL     1      -3.832   1.173  -1.557  1.00  0.00           H  
HETATM   47  H5  UNL     1      -4.780  -2.142  -2.444  1.00  0.00           H  
HETATM   48  H6  UNL     1      -6.076  -4.946  -2.404  1.00  0.00           H  
HETATM   49  H7  UNL     1      -3.387  -6.096  -1.557  1.00  0.00           H  
HETATM   50  H8  UNL     1      -0.699  -5.121   0.559  1.00  0.00           H  
HETATM   51  H9  UNL     1      -0.558  -3.170   0.760  1.00  0.00           H  
HETATM   52  H10 UNL     1       0.742  -2.243   1.857  1.00  0.00           H  
HETATM   53  H11 UNL     1       0.821   1.192   3.391  1.00  0.00           H  
HETATM   54  H12 UNL     1       0.036   0.391   5.483  1.00  0.00           H  
HETATM   55  H13 UNL     1       1.384  -0.759   5.671  1.00  0.00           H  
HETATM   56  H14 UNL     1       1.806   1.197   6.780  1.00  0.00           H  
HETATM   57  H15 UNL     1       3.349   0.132   4.347  1.00  0.00           H  
HETATM   58  H16 UNL     1       2.685   2.238   3.434  1.00  0.00           H  
HETATM   59  H17 UNL     1       4.175  -0.708   2.148  1.00  0.00           H  
HETATM   60  H18 UNL     1       3.321  -1.921   4.070  1.00  0.00           H  
HETATM   61  H19 UNL     1       2.436  -1.516   0.594  1.00  0.00           H  
HETATM   62  H20 UNL     1       2.678  -0.714  -0.858  1.00  0.00           H  
HETATM   63  H21 UNL     1       1.854   1.802  -3.083  1.00  0.00           H  
HETATM   64  H22 UNL     1       0.849   0.345  -3.424  1.00  0.00           H  
HETATM   65  H23 UNL     1       2.929  -1.071  -2.847  1.00  0.00           H  
HETATM   66  H24 UNL     1       4.121   0.083  -4.717  1.00  0.00           H  
HETATM   67  H25 UNL     1       4.980   0.071  -2.330  1.00  0.00           H  
HETATM   68  H26 UNL     1       5.229   2.304  -2.873  1.00  0.00           H  
HETATM   69  H27 UNL     1       4.483   1.138  -0.370  1.00  0.00           H  
HETATM   70  H28 UNL     1       2.332   2.708  -0.907  1.00  0.00           H  
HETATM   71  H29 UNL     1      -0.480   1.465   1.041  1.00  0.00           H  
HETATM   72  H30 UNL     1      -0.655   3.870   1.021  1.00  0.00           H  
HETATM   73  H31 UNL     1      -3.210   5.684  -0.861  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5   46
CONECT    5    6   39   39
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   47
CONECT   10   11   12   12
CONECT   11   48
CONECT   12   13   49
CONECT   13   14   15   15
CONECT   14   50
CONECT   15   16
CONECT   16   17   17   51
CONECT   17   18
CONECT   18   19
CONECT   19   20   28   52
CONECT   20   21
CONECT   21   22   24   53
CONECT   22   23   54   55
CONECT   23   56
CONECT   24   25   26   57
CONECT   25   58
CONECT   26   27   28   59
CONECT   27   60
CONECT   28   29   61
CONECT   29   30
CONECT   30   31   37   62
CONECT   31   32
CONECT   32   33   63   64
CONECT   33   34   35   65
CONECT   34   66
CONECT   35   36   37   67
CONECT   36   68
CONECT   37   38   69
CONECT   38   70
CONECT   39   40   71
CONECT   40   41   41   72
CONECT   41   42
CONECT   42   73
END

HMDB0041171
     RDKit          3D
Peonidin 3-lathyroside
 73 77  0  0  0  0  0  0  0  0999 V2000
   -5.1663    3.0174   -2.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    3.7630   -1.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485    3.1040   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    1.7516   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    1.0835   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -0.3375   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072   -0.9659   -1.0220 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.0925   -2.2555   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -2.8101   -1.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941   -4.1756   -2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963   -4.7358   -2.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319   -5.0315   -1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -4.4927   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -5.3553   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165   -3.1152   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -2.5346    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -1.1487    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413   -0.6052    1.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -1.1418    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -0.7869    3.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842    0.2360    3.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    0.2112    5.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407    1.2722    5.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    0.2827    3.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    1.5018    2.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246   -0.8268    2.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -2.0231    3.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -0.7596    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    0.4712    0.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    0.3601   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    0.7095   -1.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    0.7321   -2.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    0.0019   -3.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    0.0706   -4.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925    0.7406   -2.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    1.8073   -3.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    1.1954   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    2.5469   -1.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    1.9051    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677    3.3062    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    3.8915   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    5.2752   -0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    2.6232   -3.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599    3.6684   -2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5781    2.1886   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322    1.1726   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802   -2.1424   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0758   -4.9462   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867   -6.0959   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -5.1209    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -3.1698    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422   -2.2432    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    1.1919    3.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    0.3910    5.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -0.7593    5.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    1.1971    6.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    0.1321    4.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    2.2381    3.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -0.7075    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -1.9208    4.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -1.5160    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775   -0.7141   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    1.8021   -3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    0.3450   -3.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -1.0710   -2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    0.0825   -4.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    0.0707   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    2.3041   -2.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4832    1.1381   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321    2.7079   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    1.4653    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552    3.8699    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    5.6835   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 17  6  1  0
 28 19  1  0
 37 30  1  0
 15  8  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 16 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 42 73  1  0
M  CHG  1   7   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Obtusin	HMDB
Peonidin 3-[2-(xylosyl)galactoside]	HMDB

Chemical Formula

C₂₇H₃₁O₁₅

Average Molecular Weight

595.526

Monoisotopic Molecular Weight

595.166295322

IUPAC Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium

Traditional Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium

CAS Registry Number

155380-00-0

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C27H30O15/c1-37-17-4-10(2-3-13(17)30)24-18(7-12-14(31)5-11(29)6-16(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/p+1

InChI Key

PYUGATAPBPHGFK-UHFFFAOYSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
Hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Oxane
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Primary alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041171)
Cytoplasm (HMDB: HMDB0041171)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041171)

Source

Exogenous

Food

Food (HMDB: HMDB0041171)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0041171)

Not Available

Nutrient (HMDB: HMDB0041171)

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	0.95 g/L	ALOGPS
logP	0.11	ALOGPS
logP	-1	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3.5	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	7	ChemAxon
Refractivity	147.19 m³·mol⁻¹	ChemAxon
Polarizability	57.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	220.162	30932474
DeepCCS	[M-H]-	217.767	30932474
DeepCCS	[M-2H]-	250.651	30932474
DeepCCS	[M+Na]+	226.065	30932474
AllCCS	[M+H]+	231.5	32859911
AllCCS	[M+H-H2O]+	230.2	32859911
AllCCS	[M+NH4]+	232.8	32859911
AllCCS	[M+Na]+	233.1	32859911
AllCCS	[M-H]-	226.5	32859911
AllCCS	[M+Na-2H]-	228.5	32859911
AllCCS	[M+HCOO]-	230.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Peonidin 3-lathyroside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1	5837.8	Standard polar	33892256
Peonidin 3-lathyroside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1	5320.1	Standard non polar	33892256
Peonidin 3-lathyroside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1	5557.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Peonidin 3-lathyroside,1TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	5441.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,1TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5417.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,1TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5418.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,1TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5427.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,1TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5426.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,1TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	5397.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,1TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5401.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,1TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5451.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,1TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5470.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	5321.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5290.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5309.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5294.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5280.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	5245.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5264.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5281.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5271.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5291.9	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5267.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	5312.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	5229.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5250.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5275.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5267.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5272.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	5230.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5256.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5279.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5268.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	5268.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	5324.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	5247.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	5222.9	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	5212.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5237.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5252.9	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5244.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5275.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	5313.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	5318.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	5307.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	5272.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	5291.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5296.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	5079.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	5098.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	5108.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	5050.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	5085.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	5165.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	5141.9	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	5150.9	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	5110.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	5131.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	5135.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	5128.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	5134.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	5095.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	5116.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	5126.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	5087.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	5108.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	5112.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	5114.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	5079.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5054.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	5111.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5102.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5069.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5080.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	5031.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5055.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5096.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5063.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5073.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	5021.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5049.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	5097.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5142.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5131.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	5098.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5118.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5094.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	5060.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5077.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #47	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	5086.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	5086.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5053.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	5109.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5026.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5056.9	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5057.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #53	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	5014.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5041.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5053.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #56	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5055.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #57	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	5005.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #58	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5033.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #59	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5077.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	5059.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #60	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	5050.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #61	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5064.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #62	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	5067.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #63	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	5067.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #64	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5034.9	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #65	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5016.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #66	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5042.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #67	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4999.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #68	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5023.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #69	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5041.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	5090.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #70	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4992.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #71	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5015.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #72	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	5061.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #73	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	5058.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #74	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5027.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #75	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5021.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #76	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	5037.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #77	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	5037.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #78	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	5033.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #79	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	5032.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	5124.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #80	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5076.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #81	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4966.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #82	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5003.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #83	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4992.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #84	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4999.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,3TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	5111.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	4945.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4927.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #100	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4866.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #101	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4839.9	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #102	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4877.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #103	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4820.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #104	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4839.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #105	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4837.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #106	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4844.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #107	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4820.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #108	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4884.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #109	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4891.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4959.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #110	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4859.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #111	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4900.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #112	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4842.9	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #113	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4805.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #114	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4820.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #115	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4847.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #116	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4860.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #117	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4830.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #118	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4829.9	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #119	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4838.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	4959.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #120	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4810.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #121	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4892.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #122	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4823.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #123	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4841.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #124	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4885.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #125	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4865.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #126	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4814.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4954.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4902.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4932.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4947.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4893.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4924.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4927.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	4920.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4943.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4915.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	4979.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	4954.9	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4961.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4895.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4928.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	4938.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4933.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4875.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	4906.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4906.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4927.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4865.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4898.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4905.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4916.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4890.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	5040.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	5021.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4977.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4923.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4997.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4998.9	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4951.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4977.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4976.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4984.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4950.9	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #47	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4971.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4929.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4950.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4863.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4940.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4948.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4919.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #53	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4938.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4947.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4918.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #56	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4967.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #57	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	4908.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #58	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	4877.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #59	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4880.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4907.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #60	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4829.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #61	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4856.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #62	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	4963.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #63	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4951.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #64	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4892.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #65	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4921.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #66	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4918.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #67	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4859.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #68	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4889.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #69	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4888.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	5002.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #70	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4899.9	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #71	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4870.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #72	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	4948.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #73	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4934.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #74	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4871.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #75	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4895.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #76	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4903.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #77	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4839.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #78	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4862.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #79	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4868.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C	4977.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #80	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4875.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #81	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4847.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #82	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4991.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #83	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4946.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #84	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4964.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #85	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4945.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #86	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4952.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #87	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4922.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #88	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4915.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #89	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4919.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4984.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #90	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4889.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #91	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4934.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #92	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	4864.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #93	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4857.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #94	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4815.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #95	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4834.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #96	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4892.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #97	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4842.9	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #98	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4865.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,4TMS,isomer #99	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4855.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,1TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	5655.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,1TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5645.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,1TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5674.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,1TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5672.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,1TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	5677.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,1TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	5653.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,1TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	5653.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,1TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5646.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,1TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5673.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	5733.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5678.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5721.9	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5712.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	5703.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	5655.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	5656.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5701.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5674.9	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5698.5	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	5695.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	5707.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	5648.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	5648.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5705.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5680.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	5696.4	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	5647.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	5646.1	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	5702.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	5675.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	5681.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	5728.8	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	5667.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	5650.9	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	5624.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	5635.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	5647.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	5618.6	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5697.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	5725.2	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	5727.0	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	5729.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	5684.3	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5683.7	Semi standard non polar	33892256
Peonidin 3-lathyroside,2TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5698.8	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 - Peonidin 3-lathyroside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-5210290000-e3e9de62f248cebd6c56	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (1 TMS) - 70eV, Positive	splash10-0fka-6310049000-087108a873a7758b5d44	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS ("Peonidin 3-lathyroside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-lathyroside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-lathyroside 10V, Positive-QTOF	splash10-0udj-0069520000-89b3e975bbc1f770b000	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-lathyroside 20V, Positive-QTOF	splash10-0udi-0149200000-371f563d33ed3d331f0d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-lathyroside 40V, Positive-QTOF	splash10-0uk9-1987000000-d0569327e21d94bd1ad8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-lathyroside 10V, Positive-QTOF	splash10-0i01-0003900000-69a386e53177c4575ee1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-lathyroside 20V, Positive-QTOF	splash10-0udj-0209810000-426b51eb64e0c9a60227	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-lathyroside 40V, Positive-QTOF	splash10-0002-2494110000-23de10cbfcff486abb47	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB021062

KNApSAcK ID

C00014854

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

74977015

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 Peonidin 3-lathyroside (HMDB0041171)

MOL for HMDB0041171 (Peonidin 3-lathyroside)

3D MOL for HMDB0041171 (Peonidin 3-lathyroside)

3D SDF for HMDB0041171 (Peonidin 3-lathyroside)

3D-SDF for HMDB0041171 (Peonidin 3-lathyroside)

PDB for HMDB0041171 (Peonidin 3-lathyroside)

3D PDB for HMDB0041171 (Peonidin 3-lathyroside)

SMILES for HMDB0041171 (Peonidin 3-lathyroside)

INCHI for HMDB0041171 (Peonidin 3-lathyroside)

Structure for HMDB0041171 (Peonidin 3-lathyroside)

3D Structure for HMDB0041171 (Peonidin 3-lathyroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra