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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:18:55 UTC

Update Date

2022-03-07 02:55:36 UTC

HMDB ID

HMDB0038033

Secondary Accession Numbers

HMDB38033

Metabolite Identification

Common Name

Malvidin 3-laminaribioside

Description

Malvidin 3-laminaribioside, also known as neflumozide HCL, 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. Malvidin 3-laminaribioside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, malvidin 3-laminaribioside has been detected, but not quantified in, fruits and java plums. This could make malvidin 3-laminaribioside a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061310112D          

 46 50  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
    5.7158   -4.1250    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
    4.2868   -2.4750    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
    7.1447    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
    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
    1.4289    0.0000    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
    5.0013   -2.8875    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
    7.1447    0.8250    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
    5.7158   -2.4750    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
    7.8592    2.0625    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
    5.0013    1.2375    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    1.4289    0.8250    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
    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
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    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
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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
    6.4302    1.2375    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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  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  5  2  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 26 10  1  0  0  0  0
 26 17  2  0  0  0  0
 27 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30  8  1  0  0  0  0
 31  9  1  0  0  0  0
 32 11  1  0  0  0  0
 33 13  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40  1  1  0  0  0  0
 40 15  1  0  0  0  0
 41  2  1  0  0  0  0
 41 16  1  0  0  0  0
 42 14  2  0  0  0  0
 42 26  1  0  0  0  0
 43 17  1  0  0  0  0
 43 29  1  0  0  0  0
 44 18  1  0  0  0  0
 44 28  1  0  0  0  0
 45 19  1  0  0  0  0
 45 29  1  0  0  0  0
 46 27  1  0  0  0  0
 46 28  1  0  0  0  0
M  CHG  1  42   1
M  END

HMDB0038033
     RDKit          3D
Malvidin 3-laminaribioside
 81 85  0  0  0  0  0  0  0  0999 V2000
   -8.2466    0.2442   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6311   -0.9356   -1.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3019   -1.2468   -1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037   -0.3899   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491   -0.6546   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846    0.3026    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    1.4270    0.7487 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4456    2.3680    1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310    3.5161    1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    4.4968    2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217    5.6177    2.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    4.3987    2.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    3.2632    2.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    3.0972    2.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277    2.2709    1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    1.1313    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    0.1139    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -0.9727    0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -1.3845    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -2.6921    1.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -3.0558    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -4.4792    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -4.5554   -0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059   -2.1459    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -2.9670    0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -1.2656   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    0.0553    0.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    0.5120   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    1.7395   -1.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657    2.4963   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    3.3995   -2.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    2.6476   -3.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220    1.6724   -1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946    2.5436   -1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.7442   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1284    1.1833    0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040    0.6322    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509    1.6759    1.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   -1.2320   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450   -0.0144   -1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -1.8263   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728   -2.7177   -1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -3.9090   -2.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -4.3140   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7973   -2.4257   -1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5892   -3.3145   -2.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3576    0.0363   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0273    1.0975   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9229    0.5530   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969    0.5325   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706    3.5860    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    6.4567    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    5.1987    3.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    3.8197    3.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    1.0448    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788   -0.7317    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -3.1452    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -4.8286    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -5.1900    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -4.4779   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964   -1.5017    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -3.3118    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -1.6024   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579   -0.2500   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    3.1893   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494    3.9679   -2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    4.0865   -2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817    2.3842   -3.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769    1.0879   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8025    1.9649   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700   -0.2699   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641    0.4752    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041   -0.3252    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276    1.9513    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -2.0213   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.7444   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -2.1387   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -3.5312   -2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -4.4545   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -5.2782   -2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1779   -4.1691   -2.9593 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
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 26 39  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
 45 46  1  0
 45  3  1  0
 17  6  1  0
 39 19  1  0
 15  8  1  0
 37 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 16 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 44 78  1  0
 44 79  1  0
 44 80  1  0
 46 81  1  0
M  CHG  1   7   1
M  END


  Mrv0541 05061310112D          

 46 50  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
    5.7158   -4.1250    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
    4.2868   -2.4750    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
    7.1447    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
    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
    1.4289    0.0000    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
    5.0013   -2.8875    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
    7.1447    0.8250    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
    5.7158   -2.4750    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
    7.8592    2.0625    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
    5.0013    1.2375    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    1.4289    0.8250    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
    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
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    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
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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
    6.4302    1.2375    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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  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  5  2  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 26 10  1  0  0  0  0
 26 17  2  0  0  0  0
 27 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30  8  1  0  0  0  0
 31  9  1  0  0  0  0
 32 11  1  0  0  0  0
 33 13  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40  1  1  0  0  0  0
 40 15  1  0  0  0  0
 41  2  1  0  0  0  0
 41 16  1  0  0  0  0
 42 14  2  0  0  0  0
 42 26  1  0  0  0  0
 43 17  1  0  0  0  0
 43 29  1  0  0  0  0
 44 18  1  0  0  0  0
 44 28  1  0  0  0  0
 45 19  1  0  0  0  0
 45 29  1  0  0  0  0
 46 27  1  0  0  0  0
 46 28  1  0  0  0  0
M  CHG  1  42   1
M  END
> <DATABASE_ID>
HMDB0038033

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)34)26-17(7-12-13(33)5-11(32)6-14(12)42-26)43-29-25(39)27(22(36)19(9-31)45-29)46-28-24(38)23(37)21(35)18(8-30)44-28/h3-7,18-19,21-25,27-31,35-39H,8-9H2,1-2H3,(H2-,32,33,34)/p+1

> <INCHI_KEY>
JEUXKMNBLUZESY-UHFFFAOYSA-O

> <FORMULA>
C29H35O17

> <MOLECULAR_WEIGHT>
655.578

> <EXACT_MASS>
655.187424694

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
63.232206314935276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-1.950700000000001

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.421256873650096

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.382927403297692

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377575275096

> <JCHEM_POLAR_SURFACE_AREA>
270.82

> <JCHEM_REFRACTIVITY>
159.61630000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038033
     RDKit          3D
Malvidin 3-laminaribioside
 81 85  0  0  0  0  0  0  0  0999 V2000
   -8.2466    0.2442   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6311   -0.9356   -1.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3019   -1.2468   -1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037   -0.3899   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491   -0.6546   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846    0.3026    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    1.4270    0.7487 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4456    2.3680    1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310    3.5161    1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    4.4968    2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217    5.6177    2.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    4.3987    2.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    3.2632    2.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    3.0972    2.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277    2.2709    1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    1.1313    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    0.1139    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -0.9727    0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -1.3845    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -2.6921    1.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -3.0558    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -4.4792    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -4.5554   -0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059   -2.1459    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -2.9670    0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -1.2656   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    0.0553    0.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    0.5120   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    1.7395   -1.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657    2.4963   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    3.3995   -2.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    2.6476   -3.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220    1.6724   -1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946    2.5436   -1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.7442   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1284    1.1833    0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040    0.6322    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509    1.6759    1.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   -1.2320   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450   -0.0144   -1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -1.8263   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728   -2.7177   -1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -3.9090   -2.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -4.3140   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7973   -2.4257   -1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5892   -3.3145   -2.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3576    0.0363   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0273    1.0975   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9229    0.5530   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969    0.5325   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706    3.5860    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    6.4567    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    5.1987    3.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    3.8197    3.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    1.0448    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788   -0.7317    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -3.1452    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -4.8286    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -5.1900    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -4.4779   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964   -1.5017    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -3.3118    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -1.6024   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579   -0.2500   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    3.1893   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494    3.9679   -2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    4.0865   -2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817    2.3842   -3.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769    1.0879   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8025    1.9649   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700   -0.2699   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641    0.4752    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041   -0.3252    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276    1.9513    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -2.0213   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.7444   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -2.1387   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -3.5312   -2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -4.4545   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -5.2782   -2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1779   -4.1691   -2.9593 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
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 26 39  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
 45 46  1  0
 45  3  1  0
 17  6  1  0
 39 19  1  0
 15  8  1  0
 37 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 16 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 44 78  1  0
 44 79  1  0
 44 80  1  0
 46 81  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      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -4.620   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      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   1.540   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      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337   4.620   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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   43  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
CONECT    1   40                                                            
CONECT    2   41                                                            
CONECT    3   10   15                                                       
CONECT    4   10   16                                                       
CONECT    5   11   13                                                       
CONECT    6   11   14                                                       
CONECT    7   12   17                                                       
CONECT    8   18   30                                                       
CONECT    9   19   31                                                       
CONECT   10    3    4   26                                                  
CONECT   11    5    6   32                                                  
CONECT   12    7   13   14                                                  
CONECT   13    5   12   33                                                  
CONECT   14    6   12   42                                                  
CONECT   15    3   20   40                                                  
CONECT   16    4   20   41                                                  
CONECT   17    7   26   43                                                  
CONECT   18    8   21   44                                                  
CONECT   19    9   22   45                                                  
CONECT   20   15   16   34                                                  
CONECT   21   18   23   35                                                  
CONECT   22   19   27   36                                                  
CONECT   23   21   24   37                                                  
CONECT   24   23   28   38                                                  
CONECT   25   27   29   39                                                  
CONECT   26   10   17   42                                                  
CONECT   27   22   25   46                                                  
CONECT   28   24   44   46                                                  
CONECT   29   25   43   45                                                  
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32   11                                                            
CONECT   33   13                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40    1   15                                                       
CONECT   41    2   16                                                       
CONECT   42   14   26                                                       
CONECT   43   17   29                                                       
CONECT   44   18   28                                                       
CONECT   45   19   29                                                       
CONECT   46   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0038033
HETATM    1  C1  UNL     1      -8.247   0.244  -1.159  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.631  -0.936  -1.620  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.302  -1.247  -1.386  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.504  -0.390  -0.670  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.149  -0.655  -0.401  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.385   0.303   0.359  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.017   1.427   0.749  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -3.446   2.368   1.436  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.131   3.516   1.820  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.489   4.497   2.550  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.222   5.618   2.903  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.169   4.399   2.931  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.482   3.263   2.555  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.145   3.097   2.906  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.128   2.271   1.817  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.460   1.131   1.431  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.077   0.114   0.687  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.373  -0.973   0.341  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.088  -1.384   0.610  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.031  -2.692   1.003  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.286  -3.056   1.385  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.536  -4.479   0.903  1.00  0.00           C  
HETATM   23  O7  UNL     1       1.430  -4.555  -0.491  1.00  0.00           O  
HETATM   24  C17 UNL     1       2.406  -2.146   1.054  1.00  0.00           C  
HETATM   25  O8  UNL     1       3.537  -2.967   0.834  1.00  0.00           O  
HETATM   26  C18 UNL     1       2.234  -1.266  -0.140  1.00  0.00           C  
HETATM   27  O9  UNL     1       2.586   0.055   0.150  1.00  0.00           O  
HETATM   28  C19 UNL     1       3.663   0.512  -0.582  1.00  0.00           C  
HETATM   29  O10 UNL     1       3.514   1.739  -1.162  1.00  0.00           O  
HETATM   30  C20 UNL     1       4.666   2.496  -1.250  1.00  0.00           C  
HETATM   31  C21 UNL     1       4.581   3.399  -2.488  1.00  0.00           C  
HETATM   32  O11 UNL     1       4.450   2.648  -3.646  1.00  0.00           O  
HETATM   33  C22 UNL     1       5.922   1.672  -1.436  1.00  0.00           C  
HETATM   34  O12 UNL     1       6.995   2.544  -1.483  1.00  0.00           O  
HETATM   35  C23 UNL     1       6.126   0.744  -0.255  1.00  0.00           C  
HETATM   36  O13 UNL     1       7.128   1.183   0.572  1.00  0.00           O  
HETATM   37  C24 UNL     1       4.804   0.632   0.448  1.00  0.00           C  
HETATM   38  O14 UNL     1       4.551   1.676   1.337  1.00  0.00           O  
HETATM   39  C25 UNL     1       0.792  -1.232  -0.626  1.00  0.00           C  
HETATM   40  O15 UNL     1       0.445  -0.014  -1.192  1.00  0.00           O  
HETATM   41  C26 UNL     1      -3.669  -1.826  -0.902  1.00  0.00           C  
HETATM   42  C27 UNL     1      -4.473  -2.718  -1.639  1.00  0.00           C  
HETATM   43  O16 UNL     1      -3.973  -3.909  -2.141  1.00  0.00           O  
HETATM   44  C28 UNL     1      -2.622  -4.314  -1.951  1.00  0.00           C  
HETATM   45  C29 UNL     1      -5.797  -2.426  -1.882  1.00  0.00           C  
HETATM   46  O17 UNL     1      -6.589  -3.315  -2.613  1.00  0.00           O  
HETATM   47  H1  UNL     1      -9.358   0.036  -1.185  1.00  0.00           H  
HETATM   48  H2  UNL     1      -8.027   1.097  -1.852  1.00  0.00           H  
HETATM   49  H3  UNL     1      -7.923   0.553  -0.150  1.00  0.00           H  
HETATM   50  H4  UNL     1      -5.897   0.533  -0.283  1.00  0.00           H  
HETATM   51  H5  UNL     1      -5.171   3.586   1.517  1.00  0.00           H  
HETATM   52  H6  UNL     1      -4.287   6.457   2.330  1.00  0.00           H  
HETATM   53  H7  UNL     1      -1.705   5.199   3.506  1.00  0.00           H  
HETATM   54  H8  UNL     1       0.321   3.820   3.438  1.00  0.00           H  
HETATM   55  H9  UNL     1      -0.440   1.045   1.714  1.00  0.00           H  
HETATM   56  H10 UNL     1       0.379  -0.732   1.385  1.00  0.00           H  
HETATM   57  H11 UNL     1       1.271  -3.145   2.516  1.00  0.00           H  
HETATM   58  H12 UNL     1       2.566  -4.829   1.156  1.00  0.00           H  
HETATM   59  H13 UNL     1       0.822  -5.190   1.324  1.00  0.00           H  
HETATM   60  H14 UNL     1       0.460  -4.478  -0.721  1.00  0.00           H  
HETATM   61  H15 UNL     1       2.696  -1.502   1.918  1.00  0.00           H  
HETATM   62  H16 UNL     1       3.865  -3.312   1.716  1.00  0.00           H  
HETATM   63  H17 UNL     1       2.942  -1.602  -0.938  1.00  0.00           H  
HETATM   64  H18 UNL     1       4.058  -0.250  -1.307  1.00  0.00           H  
HETATM   65  H19 UNL     1       4.828   3.189  -0.407  1.00  0.00           H  
HETATM   66  H20 UNL     1       5.549   3.968  -2.567  1.00  0.00           H  
HETATM   67  H21 UNL     1       3.709   4.087  -2.351  1.00  0.00           H  
HETATM   68  H22 UNL     1       5.382   2.384  -3.929  1.00  0.00           H  
HETATM   69  H23 UNL     1       5.777   1.088  -2.373  1.00  0.00           H  
HETATM   70  H24 UNL     1       7.803   1.965  -1.672  1.00  0.00           H  
HETATM   71  H25 UNL     1       6.370  -0.270  -0.665  1.00  0.00           H  
HETATM   72  H26 UNL     1       7.764   0.475   0.839  1.00  0.00           H  
HETATM   73  H27 UNL     1       4.804  -0.325   1.038  1.00  0.00           H  
HETATM   74  H28 UNL     1       5.428   1.951   1.716  1.00  0.00           H  
HETATM   75  H29 UNL     1       0.646  -2.021  -1.362  1.00  0.00           H  
HETATM   76  H30 UNL     1       0.983   0.744  -0.862  1.00  0.00           H  
HETATM   77  H31 UNL     1      -2.661  -2.139  -0.768  1.00  0.00           H  
HETATM   78  H32 UNL     1      -1.943  -3.531  -2.340  1.00  0.00           H  
HETATM   79  H33 UNL     1      -2.453  -4.454  -0.876  1.00  0.00           H  
HETATM   80  H34 UNL     1      -2.497  -5.278  -2.470  1.00  0.00           H  
HETATM   81  H35 UNL     1      -6.178  -4.169  -2.959  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   45
CONECT    4    5   50
CONECT    5    6   41   41
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   51
CONECT   10   11   12   12
CONECT   11   52
CONECT   12   13   53
CONECT   13   14   15   15
CONECT   14   54
CONECT   15   16
CONECT   16   17   17   55
CONECT   17   18
CONECT   18   19
CONECT   19   20   39   56
CONECT   20   21
CONECT   21   22   24   57
CONECT   22   23   58   59
CONECT   23   60
CONECT   24   25   26   61
CONECT   25   62
CONECT   26   27   39   63
CONECT   27   28
CONECT   28   29   37   64
CONECT   29   30
CONECT   30   31   33   65
CONECT   31   32   66   67
CONECT   32   68
CONECT   33   34   35   69
CONECT   34   70
CONECT   35   36   37   71
CONECT   36   72
CONECT   37   38   73
CONECT   38   74
CONECT   39   40   75
CONECT   40   76
CONECT   41   42   77
CONECT   42   43   45   45
CONECT   43   44
CONECT   44   78   79   80
CONECT   45   46
CONECT   46   81
END

HMDB0038033
     RDKit          3D
Malvidin 3-laminaribioside
 81 85  0  0  0  0  0  0  0  0999 V2000
   -8.2466    0.2442   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6311   -0.9356   -1.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3019   -1.2468   -1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037   -0.3899   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491   -0.6546   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846    0.3026    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    1.4270    0.7487 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4456    2.3680    1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310    3.5161    1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    4.4968    2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217    5.6177    2.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    4.3987    2.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    3.2632    2.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    3.0972    2.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277    2.2709    1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    1.1313    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    0.1139    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -0.9727    0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -1.3845    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -2.6921    1.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -3.0558    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -4.4792    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -4.5554   -0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059   -2.1459    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -2.9670    0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -1.2656   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    0.0553    0.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    0.5120   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    1.7395   -1.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657    2.4963   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    3.3995   -2.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    2.6476   -3.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220    1.6724   -1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946    2.5436   -1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.7442   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1284    1.1833    0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040    0.6322    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509    1.6759    1.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   -1.2320   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450   -0.0144   -1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -1.8263   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728   -2.7177   -1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -3.9090   -2.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -4.3140   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7973   -2.4257   -1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5892   -3.3145   -2.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3576    0.0363   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0273    1.0975   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9229    0.5530   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969    0.5325   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706    3.5860    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    6.4567    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    5.1987    3.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    3.8197    3.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    1.0448    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788   -0.7317    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -3.1452    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -4.8286    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -5.1900    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -4.4779   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964   -1.5017    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -3.3118    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -1.6024   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579   -0.2500   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    3.1893   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494    3.9679   -2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    4.0865   -2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817    2.3842   -3.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769    1.0879   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8025    1.9649   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700   -0.2699   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641    0.4752    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041   -0.3252    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276    1.9513    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -2.0213   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.7444   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -2.1387   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -3.5312   -2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -4.4545   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -5.2782   -2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1779   -4.1691   -2.9593 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
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 26 39  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
 45 46  1  0
 45  3  1  0
 17  6  1  0
 39 19  1  0
 15  8  1  0
 37 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 16 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 44 78  1  0
 44 79  1  0
 44 80  1  0
 46 81  1  0
M  CHG  1   7   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Neflumozide HCL	HMDB
Neflumozide hydrochloride	HMDB

Chemical Formula

C₂₉H₃₅O₁₇

Average Molecular Weight

655.578

Monoisotopic Molecular Weight

655.187424694

IUPAC Name

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

Traditional Name

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

CAS Registry Number

55463-07-5

SMILES

COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)34)26-17(7-12-13(33)5-11(32)6-14(12)42-26)43-29-25(39)27(22(36)19(9-31)45-29)46-28-24(38)23(37)21(35)18(8-30)44-28/h3-7,18-19,21-25,27-31,35-39H,8-9H2,1-2H3,(H2-,32,33,34)/p+1

InChI Key

JEUXKMNBLUZESY-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

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038033)
Cytoplasm (HMDB: HMDB0038033)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038033)

Source

Exogenous

Food

Food (HMDB: HMDB0038033)

Fruit

Tropical fruit

Java plum (FooDB: FOOD00386)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038033)

Not Available

Nutrient (HMDB: HMDB0038033)

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	1.11 g/L	ALOGPS
logP	-0.07	ALOGPS
logP	-2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	270.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	159.62 m³·mol⁻¹	ChemAxon
Polarizability	63.23 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]+	233.723	30932474
DeepCCS	[M-H]-	231.328	30932474
DeepCCS	[M-2H]-	264.278	30932474
DeepCCS	[M+Na]+	239.501	30932474
AllCCS	[M+H]+	241.1	32859911
AllCCS	[M+H-H2O]+	240.1	32859911
AllCCS	[M+NH4]+	242.0	32859911
AllCCS	[M+Na]+	242.2	32859911
AllCCS	[M-H]-	237.5	32859911
AllCCS	[M+Na-2H]-	240.3	32859911
AllCCS	[M+HCOO]-	243.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Malvidin 3-laminaribioside	COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1	6101.8	Standard polar	33892256
Malvidin 3-laminaribioside	COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1	5532.8	Standard non polar	33892256
Malvidin 3-laminaribioside	COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1	5964.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Malvidin 3-laminaribioside,1TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5727.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,1TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5809.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,1TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5751.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,1TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5772.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,1TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5747.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,1TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5761.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,1TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5740.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,1TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5743.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,1TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5792.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,1TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5794.1	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5568.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,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(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5570.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5561.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5590.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5571.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5564.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5536.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5559.1	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5615.1	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5593.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5584.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5552.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5570.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5580.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5553.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5574.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5627.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5553.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5542.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5567.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5539.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5558.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5566.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5599.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5572.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5556.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5566.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5556.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5605.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5533.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5517.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5564.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5575.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5580.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5561.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5540.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5598.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5614.1	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5605.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5573.1	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5553.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5561.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5528.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5547.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5607.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,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(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5294.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5353.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #100	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5392.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #101	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5328.1	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #102	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5341.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #103	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5338.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #104	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5398.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #105	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5326.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #106	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5322.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #107	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5393.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #108	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5358.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #109	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5391.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5299.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #110	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5385.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #111	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5275.1	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #112	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5331.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #113	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5348.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #114	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5316.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #115	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5338.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #116	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5377.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #117	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5301.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #118	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5380.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #119	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5368.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5337.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #120	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5356.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5283.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5315.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5381.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5378.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5345.1	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5364.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5314.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,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(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5335.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5344.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5415.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5365.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5383.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5334.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5356.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5419.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5353.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5312.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5338.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,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(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5362.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5393.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5333.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5336.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5413.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5322.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5360.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5384.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #37	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(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5309.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #38	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(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5358.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5339.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5318.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5358.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5307.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5339.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5389.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #44	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(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5358.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5332.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5349.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #47	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5293.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5326.1	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5390.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5351.1	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5383.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5390.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5352.1	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #53	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5372.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5459.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5379.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #56	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5345.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #57	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5366.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #58	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5412.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #59	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5357.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5304.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #60	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5357.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #61	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5423.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #62	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5346.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #63	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5379.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #64	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5404.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,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[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5332.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #66	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5351.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #67	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5376.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #68	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5330.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #69	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5357.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5333.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #70	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5402.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #71	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5344.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #72	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5370.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #73	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5317.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #74	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5344.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #75	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5406.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #76	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5387.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #77	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5355.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #78	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5369.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #79	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5402.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5388.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #80	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5366.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #81	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5366.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #82	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5420.1	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #83	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5351.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #84	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5377.1	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #85	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5401.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #86	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5284.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #87	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5349.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #88	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5306.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #89	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5337.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	5322.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #90	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5372.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #91	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5337.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #92	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5290.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #93	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5319.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #94	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5368.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #95	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	5334.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #96	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5355.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #97	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5410.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #98	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	5328.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,3TMS,isomer #99	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	5376.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,1TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5956.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,1TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	6008.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,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(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5973.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,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(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	6005.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,1TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5972.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,1TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5995.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,1TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2O)=CC(OC)=C1O	5977.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,1TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5967.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,1TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	6026.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,1TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5977.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,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(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5983.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #10	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(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5983.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #11	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(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5961.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #12	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(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5986.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,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(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5964.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,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(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5955.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,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(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2O)=CC(OC)=C1O	5918.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5927.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	6014.1	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #18	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(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5997.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #19	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(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5971.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,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(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5958.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,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(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5965.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,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(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5966.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2O)=CC(OC)=C1O	5930.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5934.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	6011.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5959.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5934.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5945.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2O)=CC(OC)=C1O	5929.1	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5924.9	Semi standard non polar	33892256
Malvidin 3-laminaribioside,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(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5965.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5993.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,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(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5971.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,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(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5941.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2O)=CC(OC)=C1O	5927.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5918.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5992.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2O)=CC(OC)=C1O	5931.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2O)=CC(OC)=C1O	5903.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5919.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5953.0	Semi standard non polar	33892256
Malvidin 3-laminaribioside,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(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5976.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5932.5	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5902.7	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5958.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	6019.8	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5995.2	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #45	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(OC3OC(CO)C(O)C(O)C3O)C2O)=CC(OC)=C1O	5990.4	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5945.1	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5951.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5917.6	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5919.3	Semi standard non polar	33892256
Malvidin 3-laminaribioside,2TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	6000.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-7441259000-9e7a7d92a32cefbb10f8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-laminaribioside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-laminaribioside 10V, Positive-QTOF	splash10-0a4i-0101009000-14f095ad4fdd8e1809b2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-laminaribioside 20V, Positive-QTOF	splash10-0udr-1301009000-8da84d2de8523dafb428	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-laminaribioside 40V, Positive-QTOF	splash10-03dm-5901001000-5e9d1b83913ea2ea1791	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-laminaribioside 10V, Negative-QTOF	splash10-0udi-1321009000-f19aaee34197a2fc320c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-laminaribioside 20V, Negative-QTOF	splash10-0w4i-4911005000-b743063d9bb565053ea4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-laminaribioside 40V, Negative-QTOF	splash10-002f-8900000000-fb5add3f49c491c78d88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-laminaribioside 10V, Positive-QTOF	splash10-000t-0003900000-edfc2a91ff0398e33f96	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-laminaribioside 20V, Positive-QTOF	splash10-001i-0307901000-3da61fbc9281f266a2af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-laminaribioside 40V, Positive-QTOF	splash10-014i-2309300000-aa9f02ecd7415d0c0849	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB017243

KNApSAcK ID

C00006738

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

74977109

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 Malvidin 3-laminaribioside (HMDB0038033)

MOL for HMDB0038033 (Malvidin 3-laminaribioside)

3D MOL for HMDB0038033 (Malvidin 3-laminaribioside)

3D SDF for HMDB0038033 (Malvidin 3-laminaribioside)

3D-SDF for HMDB0038033 (Malvidin 3-laminaribioside)

PDB for HMDB0038033 (Malvidin 3-laminaribioside)

3D PDB for HMDB0038033 (Malvidin 3-laminaribioside)

SMILES for HMDB0038033 (Malvidin 3-laminaribioside)

INCHI for HMDB0038033 (Malvidin 3-laminaribioside)

Structure for HMDB0038033 (Malvidin 3-laminaribioside)

3D Structure for HMDB0038033 (Malvidin 3-laminaribioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra