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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:54:33 UTC

Update Date

2021-09-24 04:54:33 UTC

HMDB ID

HMDB0303823

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside]

Description

Pelargonidin 3-o-[b-d-xylopyranosyl-(1->2)-a-d-glucopyranoside] is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonidin 3-o-[b-d-xylopyranosyl-(1->2)-a-d-glucopyranoside] can be found in a number of food items such as redcurrant, black chokeberry, blackcurrant, and black elderberry, which makes pelargonidin 3-o-[b-d-xylopyranosyl-(1->2)-a-d-glucopyranoside] a potential biomarker for the consumption of these food products.

Structure

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

Pelargonidin 3-O-sambubioside
  Mrv1652309231721072D          

 49 53  0  0  1  0            999 V2000
   -5.7158   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    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    0.0000    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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    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
    1.4289   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  3  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    0.0000    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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0012   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 36 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  1  0  0  0
 38 41  1  0  0  0  0
  9 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  1  0  0  0
  6 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  1  0  0  0
 44 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  1  0  0  0
M  CHG  1  24   1
M  END

HMDB0303823
     RDKit          3D
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside]
 69 73  0  0  0  0  0  0  0  0999 V2000
    0.4048    4.0047   -2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    3.4391   -2.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    2.5145   -1.9202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3966    1.5363   -1.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225    1.4551   -0.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8065    0.5798   -0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -0.2420    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   -1.6305    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822   -2.6197    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -3.9407    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -4.1906   -0.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -4.9377    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918   -4.5970    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474   -5.6050    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -3.2755    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -2.2571    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -1.0075    0.7960 O   0  0  0  0  0  3  0  0  0  0  0  0
    3.0429    0.0029    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    1.3487    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599    2.5200    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    3.7561    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    3.8177    1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188    5.0309    2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    2.6480    2.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    1.4656    1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    1.1100    0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1511    0.2491   -0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010   -0.8580    0.0913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2292   -1.9974   -0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -3.1394   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -3.1902   -0.4895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0849   -3.2168    0.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216   -1.8668   -1.1696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8807   -1.6764   -2.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022   -0.7920   -0.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9544   -0.9543    0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    2.4503    0.4194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9224    3.1354    1.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    3.3070   -0.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9438    4.0285   -1.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940    4.7318   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711    2.7633   -3.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100    4.1679   -3.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    2.0081   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523    2.5211    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -1.8614   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -5.1009   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055   -5.9646    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885   -5.3707    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347   -2.9979    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    2.5095   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    4.6692    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    5.4850    2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    2.6619    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385    0.5657    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    0.7255    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161   -0.9604    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7187   -3.2202    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -3.9922   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139   -4.0216   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302   -3.8633    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7074   -1.7201   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -2.4530   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019    0.1766   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8939   -0.7148    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    2.2911    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    2.8886    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    4.0992   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774    3.5719   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 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
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 26 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  3  1  0
 18  7  1  0
 25 19  1  0
 35 28  1  0
 16  9  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  6
  5 45  1  1
  8 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  1
 28 57  1  1
 30 58  1  0
 30 59  1  0
 31 60  1  6
 32 61  1  0
 33 62  1  6
 34 63  1  0
 35 64  1  6
 36 65  1  0
 37 66  1  6
 38 67  1  0
 39 68  1  1
 40 69  1  0
M  CHG  1  17   1
M  END

Pelargonidin 3-O-sambubioside
  Mrv1652309231721072D          

 49 53  0  0  1  0            999 V2000
   -5.7158   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    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    0.0000    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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    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
    1.4289   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  3  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    0.0000    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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0012   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 36 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  1  0  0  0
 38 41  1  0  0  0  0
  9 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  1  0  0  0
  6 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  1  0  0  0
 44 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  1  0  0  0
M  CHG  1  24   1
M  END
> <DATABASE_ID>
HMDB0303823

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(O)CO[C@@]([H])(O[C@@]2([H])[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26+/m1/s1

> <INCHI_KEY>
NKUOSFBSKVBOJC-QWKGNVRPSA-O

> <FORMULA>
C26H29O14

> <MOLECULAR_WEIGHT>
565.5001

> <EXACT_MASS>
565.155730636

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
54.30987827823844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-0.7727999999999998

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.53584850251754

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.396815373654077

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580682626249

> <JCHEM_POLAR_SURFACE_AREA>
232.12999999999997

> <JCHEM_REFRACTIVITY>
140.72740000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303823
     RDKit          3D
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside]
 69 73  0  0  0  0  0  0  0  0999 V2000
    0.4048    4.0047   -2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    3.4391   -2.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    2.5145   -1.9202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3966    1.5363   -1.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225    1.4551   -0.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8065    0.5798   -0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -0.2420    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   -1.6305    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822   -2.6197    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -3.9407    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -4.1906   -0.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -4.9377    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918   -4.5970    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474   -5.6050    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -3.2755    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -2.2571    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -1.0075    0.7960 O   0  0  0  0  0  3  0  0  0  0  0  0
    3.0429    0.0029    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    1.3487    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599    2.5200    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    3.7561    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    3.8177    1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188    5.0309    2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    2.6480    2.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    1.4656    1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    1.1100    0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1511    0.2491   -0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010   -0.8580    0.0913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2292   -1.9974   -0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -3.1394   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -3.1902   -0.4895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0849   -3.2168    0.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216   -1.8668   -1.1696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8807   -1.6764   -2.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022   -0.7920   -0.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9544   -0.9543    0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    2.4503    0.4194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9224    3.1354    1.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    3.3070   -0.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9438    4.0285   -1.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940    4.7318   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711    2.7633   -3.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100    4.1679   -3.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    2.0081   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523    2.5211    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -1.8614   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -5.1009   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055   -5.9646    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885   -5.3707    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347   -2.9979    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    2.5095   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    4.6692    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    5.4850    2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    2.6619    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385    0.5657    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    0.7255    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161   -0.9604    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7187   -3.2202    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -3.9922   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139   -4.0216   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302   -3.8633    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7074   -1.7201   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -2.4530   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019    0.1766   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8939   -0.7148    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    2.2911    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    2.8886    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    4.0992   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774    3.5719   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 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
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 26 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  3  1  0
 18  7  1  0
 25 19  1  0
 35 28  1  0
 16  9  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  6
  5 45  1  1
  8 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  1
 28 57  1  1
 30 58  1  0
 30 59  1  0
 31 60  1  6
 32 61  1  0
 33 62  1  6
 34 63  1  0
 35 64  1  6
 36 65  1  0
 37 66  1  6
 38 67  1  0
 39 68  1  1
 40 69  1  0
M  CHG  1  17   1
M  END

HEADER    PROTEIN                                 23-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Pelargonidin 3-O-sambubioside                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-SEP-17         0                                  
HETATM    1  H   UNK     0     -10.669  -6.160   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      -6.668  -3.850   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      -5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      -4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   13  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+1
HETATM   25  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      -1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0      -4.001  -8.470   0.000  0.00  0.00           H+0
HETATM   40  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      -2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   43  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   45  H   UNK     0      -9.336  -3.850   0.000  0.00  0.00           H+0
HETATM   46  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0      -8.002  -6.160   0.000  0.00  0.00           H+0
HETATM   49  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   47                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   44                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   41                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   33                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22                                                            
CONECT   24   17   25                                                       
CONECT   25   24   14   26                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26                                                       
CONECT   33   11   34                                                       
CONECT   34   33   35   36   38                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   34   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38    9   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44    6   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44    2   48   49                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

COMPND    HMDB0303823
HETATM    1  O1  UNL     1       0.405   4.005  -2.503  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.766   3.439  -2.978  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.328   2.515  -1.920  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.397   1.536  -1.662  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.122   1.455  -0.255  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.807   0.580  -0.036  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.766  -0.242   0.194  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.459  -1.630   0.024  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.382  -2.620   0.246  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.006  -3.941   0.060  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.712  -4.191  -0.344  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.930  -4.938   0.283  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.192  -4.597   0.683  1.00  0.00           C  
HETATM   14  O5  UNL     1       5.147  -5.605   0.915  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.538  -3.276   0.860  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.649  -2.257   0.648  1.00  0.00           C  
HETATM   17  O6  UNL     1       3.914  -1.007   0.796  1.00  0.00           O1+
HETATM   18  C12 UNL     1       3.043   0.003   0.589  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.525   1.349   0.808  1.00  0.00           C  
HETATM   20  C14 UNL     1       3.060   2.520   0.332  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.606   3.756   0.720  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.651   3.818   1.611  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.219   5.031   2.019  1.00  0.00           O  
HETATM   24  C17 UNL     1       5.144   2.648   2.106  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.603   1.466   1.721  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.478   1.110   0.339  1.00  0.00           C  
HETATM   27  O8  UNL     1      -2.151   0.249  -0.494  1.00  0.00           O  
HETATM   28  C20 UNL     1      -2.701  -0.858   0.091  1.00  0.00           C  
HETATM   29  O9  UNL     1      -2.229  -1.997  -0.537  1.00  0.00           O  
HETATM   30  C21 UNL     1      -2.863  -3.139  -0.085  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.321  -3.190  -0.490  1.00  0.00           C  
HETATM   32  O10 UNL     1      -5.085  -3.217   0.676  1.00  0.00           O  
HETATM   33  C23 UNL     1      -4.622  -1.867  -1.170  1.00  0.00           C  
HETATM   34  O11 UNL     1      -3.881  -1.676  -2.327  1.00  0.00           O  
HETATM   35  C24 UNL     1      -4.202  -0.792  -0.190  1.00  0.00           C  
HETATM   36  O12 UNL     1      -4.954  -0.954   0.976  1.00  0.00           O  
HETATM   37  C25 UNL     1      -2.244   2.450   0.419  1.00  0.00           C  
HETATM   38  O13 UNL     1      -1.922   3.135   1.581  1.00  0.00           O  
HETATM   39  C26 UNL     1      -1.809   3.307  -0.756  1.00  0.00           C  
HETATM   40  O14 UNL     1      -2.944   4.028  -1.204  1.00  0.00           O  
HETATM   41  H1  UNL     1       0.194   4.732  -1.895  1.00  0.00           H  
HETATM   42  H2  UNL     1      -0.471   2.763  -3.832  1.00  0.00           H  
HETATM   43  H3  UNL     1      -1.510   4.168  -3.319  1.00  0.00           H  
HETATM   44  H4  UNL     1      -2.226   2.008  -2.375  1.00  0.00           H  
HETATM   45  H5  UNL     1       0.052   2.521   0.094  1.00  0.00           H  
HETATM   46  H6  UNL     1       0.454  -1.861  -0.292  1.00  0.00           H  
HETATM   47  H7  UNL     1       0.331  -5.101  -0.507  1.00  0.00           H  
HETATM   48  H8  UNL     1       2.606  -5.965   0.128  1.00  0.00           H  
HETATM   49  H9  UNL     1       6.089  -5.371   1.212  1.00  0.00           H  
HETATM   50  H10 UNL     1       5.535  -2.998   1.176  1.00  0.00           H  
HETATM   51  H11 UNL     1       2.289   2.510  -0.394  1.00  0.00           H  
HETATM   52  H12 UNL     1       3.202   4.669   0.316  1.00  0.00           H  
HETATM   53  H13 UNL     1       4.817   5.485   2.853  1.00  0.00           H  
HETATM   54  H14 UNL     1       5.975   2.662   2.814  1.00  0.00           H  
HETATM   55  H15 UNL     1       5.038   0.566   2.151  1.00  0.00           H  
HETATM   56  H16 UNL     1      -1.459   0.725   1.355  1.00  0.00           H  
HETATM   57  H17 UNL     1      -2.516  -0.960   1.178  1.00  0.00           H  
HETATM   58  H18 UNL     1      -2.719  -3.220   1.008  1.00  0.00           H  
HETATM   59  H19 UNL     1      -2.338  -3.992  -0.603  1.00  0.00           H  
HETATM   60  H20 UNL     1      -4.514  -4.022  -1.168  1.00  0.00           H  
HETATM   61  H21 UNL     1      -4.730  -3.863   1.319  1.00  0.00           H  
HETATM   62  H22 UNL     1      -5.707  -1.720  -1.347  1.00  0.00           H  
HETATM   63  H23 UNL     1      -3.892  -2.453  -2.939  1.00  0.00           H  
HETATM   64  H24 UNL     1      -4.502   0.177  -0.630  1.00  0.00           H  
HETATM   65  H25 UNL     1      -5.894  -0.715   0.784  1.00  0.00           H  
HETATM   66  H26 UNL     1      -3.332   2.291   0.338  1.00  0.00           H  
HETATM   67  H27 UNL     1      -2.625   2.889   2.261  1.00  0.00           H  
HETATM   68  H28 UNL     1      -1.106   4.099  -0.412  1.00  0.00           H  
HETATM   69  H29 UNL     1      -3.777   3.572  -0.925  1.00  0.00           H  
CONECT    1    2   41
CONECT    2    3   42   43
CONECT    3    4   39   44
CONECT    4    5
CONECT    5    6   26   45
CONECT    6    7
CONECT    7    8    8   18
CONECT    8    9   46
CONECT    9   10   10   16
CONECT   10   11   12
CONECT   11   47
CONECT   12   13   13   48
CONECT   13   14   15
CONECT   14   49
CONECT   15   16   16   50
CONECT   16   17
CONECT   17   18   18
CONECT   18   19
CONECT   19   20   20   25
CONECT   20   21   51
CONECT   21   22   22   52
CONECT   22   23   24
CONECT   23   53
CONECT   24   25   25   54
CONECT   25   55
CONECT   26   27   37   56
CONECT   27   28
CONECT   28   29   35   57
CONECT   29   30
CONECT   30   31   58   59
CONECT   31   32   33   60
CONECT   32   61
CONECT   33   34   35   62
CONECT   34   63
CONECT   35   36   64
CONECT   36   65
CONECT   37   38   39   66
CONECT   38   67
CONECT   39   40   68
CONECT   40   69
END

HMDB0303823
     RDKit          3D
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside]
 69 73  0  0  0  0  0  0  0  0999 V2000
    0.4048    4.0047   -2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    3.4391   -2.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    2.5145   -1.9202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3966    1.5363   -1.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225    1.4551   -0.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8065    0.5798   -0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -0.2420    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   -1.6305    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822   -2.6197    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -3.9407    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -4.1906   -0.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -4.9377    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918   -4.5970    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474   -5.6050    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -3.2755    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -2.2571    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -1.0075    0.7960 O   0  0  0  0  0  3  0  0  0  0  0  0
    3.0429    0.0029    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    1.3487    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599    2.5200    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    3.7561    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    3.8177    1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188    5.0309    2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    2.6480    2.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    1.4656    1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    1.1100    0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1511    0.2491   -0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010   -0.8580    0.0913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2292   -1.9974   -0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -3.1394   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -3.1902   -0.4895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0849   -3.2168    0.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216   -1.8668   -1.1696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8807   -1.6764   -2.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022   -0.7920   -0.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9544   -0.9543    0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    2.4503    0.4194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9224    3.1354    1.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    3.3070   -0.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9438    4.0285   -1.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940    4.7318   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711    2.7633   -3.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100    4.1679   -3.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    2.0081   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523    2.5211    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -1.8614   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -5.1009   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055   -5.9646    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885   -5.3707    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347   -2.9979    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    2.5095   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    4.6692    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    5.4850    2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    2.6619    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385    0.5657    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    0.7255    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161   -0.9604    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7187   -3.2202    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -3.9922   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139   -4.0216   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302   -3.8633    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7074   -1.7201   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -2.4530   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019    0.1766   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8939   -0.7148    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    2.2911    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    2.8886    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    4.0992   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774    3.5719   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 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
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 26 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  3  1  0
 18  7  1  0
 25 19  1  0
 35 28  1  0
 16  9  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  6
  5 45  1  1
  8 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  1
 28 57  1  1
 30 58  1  0
 30 59  1  0
 31 60  1  6
 32 61  1  0
 33 62  1  6
 34 63  1  0
 35 64  1  6
 36 65  1  0
 37 66  1  6
 38 67  1  0
 39 68  1  1
 40 69  1  0
M  CHG  1  17   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₉O₁₄

Average Molecular Weight

565.5001

Monoisotopic Molecular Weight

565.155730636

IUPAC Name

3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium

Traditional Name

3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)CO[C@@]([H])(O[C@@]2([H])[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26+/m1/s1

InChI Key

NKUOSFBSKVBOJC-QWKGNVRPSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Hydroxybenzoic acid
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sugar acid
Oxane
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303823)

Not Available

Not Available

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
logP	0.39	ALOGPS
logP	-0.77	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	232.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.73 m³·mol⁻¹	ChemAxon
Polarizability	54.31 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
AllCCS	[M+H]+	224.772	32859911
AllCCS	[M+H-H2O]+	223.334	32859911
AllCCS	[M+Na]+	226.439	32859911
AllCCS	[M+NH4]+	226.071	32859911
AllCCS	[M-H]-	220.011	32859911
AllCCS	[M+Na-2H]-	221.654	32859911
AllCCS	[M+HCOO]-	223.606	32859911
DeepCCS	[M+H]+	224.845	30932474
DeepCCS	[M-H]-	222.52	30932474
DeepCCS	[M-2H]-	256.886	30932474
DeepCCS	[M+Na]+	231.13	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],1TMS,isomer #1	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O	5040.7	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],1TMS,isomer #1	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O	4672.5	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],1TMS,isomer #1	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O	8024.8	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4868.3	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4650.9	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	7069.7	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],2TMS,isomer #33	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[Si](C)(C)C	4872.7	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],2TMS,isomer #33	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[Si](C)(C)C	4623.4	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],2TMS,isomer #33	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[Si](C)(C)C	7055.4	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],2TMS,isomer #7	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	4901.8	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],2TMS,isomer #7	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	4687.8	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],2TMS,isomer #7	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	7149.1	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],2TMS,isomer #8	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	4912.1	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],2TMS,isomer #8	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	4662.2	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],2TMS,isomer #8	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	7059.8	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #1	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	4765.7	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #1	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	4658.4	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #1	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	6578.7	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #28	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	4785.4	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #28	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	4638.3	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #28	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	6504.3	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #31	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4685.5	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #31	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4606.0	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #31	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6540.0	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4732.9	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4665.1	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6606.5	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4723.5	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4603.2	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6508.9	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4697.2	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4660.5	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6406.9	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4714.5	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4663.4	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6516.9	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #59	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C=C12	4707.0	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #59	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C=C12	4586.8	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #59	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C=C12	6534.8	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #69	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1	4736.7	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #69	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1	4628.6	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #69	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1	6489.0	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #81	C[Si](C)(C)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@@H]1O	4734.8	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #81	C[Si](C)(C)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@@H]1O	4655.5	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],3TMS,isomer #81	C[Si](C)(C)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@@H]1O	6375.1	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	4623.9	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	4615.6	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	6204.1	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #108	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	4582.7	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #108	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	4605.9	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #108	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	6044.6	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #109	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	4611.0	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #109	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	4616.9	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #109	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	6135.9	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #118	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	4611.4	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #118	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	4644.4	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #118	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	6023.7	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #119	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	4638.6	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #119	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	4653.6	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #119	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	6112.4	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #12	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4592.2	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #12	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4611.3	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #12	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6224.1	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #126	C[Si](C)(C)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4655.1	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #126	C[Si](C)(C)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4638.9	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #126	C[Si](C)(C)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	6016.6	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4628.7	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4618.5	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6100.2	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4618.0	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4652.3	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6168.3	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4640.4	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4624.6	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6178.4	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #21	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)CO[C@@H](O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[C@@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	4670.6	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #21	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)CO[C@@H](O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[C@@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	4645.9	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #21	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)CO[C@@H](O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[C@@H]2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	6085.9	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	4649.6	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	4652.5	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	6180.8	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #5	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4667.2	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #5	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4662.1	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #5	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	6130.1	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #6	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4676.3	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #6	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4628.2	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #6	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	6061.7	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #62	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4591.7	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #62	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4556.5	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #62	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6147.1	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #66	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4548.4	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #66	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4601.7	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #66	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6065.3	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #67	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4571.7	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #67	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4613.9	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #67	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6155.7	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #82	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4599.4	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #82	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4615.8	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #82	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6016.4	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #83	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4628.3	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #83	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4627.1	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #83	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6110.5	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #84	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1	4606.0	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #84	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1	4593.1	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #84	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1	6139.7	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #88	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4608.6	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #88	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4629.6	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #88	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6054.9	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #96	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1	4584.3	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #96	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1	4581.8	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],4TMS,isomer #96	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1	6164.9	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5256.2	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5076.1	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6857.6	Standard polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[Si](C)(C)C(C)(C)C	5259.3	Semi standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[Si](C)(C)C(C)(C)C	5084.7	Standard non polar	33892256
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside],2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[Si](C)(C)C(C)(C)C	6840.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside] 10V, Positive-QTOF	splash10-00xr-0090310000-2a75d7e3ccae775daa1d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside] 20V, Positive-QTOF	splash10-00di-0090100000-baeffa2254ac18688046	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside] 40V, Positive-QTOF	splash10-00di-1590000000-62b75db9397333bbd41b	2019-02-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB021843

KNApSAcK ID

Not Available

Chemspider ID

30780114

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside] (HMDB0303823)

MOL for HMDB0303823 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])

3D MOL for HMDB0303823 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])

3D SDF for HMDB0303823 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])

3D-SDF for HMDB0303823 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])

PDB for HMDB0303823 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])

3D PDB for HMDB0303823 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])

SMILES for HMDB0303823 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])

INCHI for HMDB0303823 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])

Structure for HMDB0303823 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])

3D Structure for HMDB0303823 (Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra