Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:26:01 UTC

Update Date

2022-03-07 02:53:49 UTC

HMDB ID

HMDB0033679

Secondary Accession Numbers

HMDB33679

Metabolite Identification

Common Name

Pelargonidin 3-sophoroside

Description

Pelargonidin 3-sophoroside 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. Pelargonidin 3-sophoroside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, pelargonidin 3-sophoroside is found, on average, in the highest concentration in red raspberries. pelargonidin 3-sophoroside has also been detected, but not quantified in, scarlet beans. This could make pelargonidin 3-sophoroside a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241211512D          

 42 46  0  0  0  0            999 V2000
   -0.0007    0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7140   -0.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4286   -2.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -0.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5709   -0.7843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2842   -0.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -3.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -2.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -2.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1417   -1.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.7843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4286   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.7843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7139   -1.6088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0007   -2.0225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0007   -2.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -1.6102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2842   -2.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    3.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    3.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -0.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.1001    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2842    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  1  0  0  0
  8 20  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  1  0  0  0
 18 19  1  6  0  0  0
 20 21  1  6  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 39  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 41  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  2  1  1  1  0  0  0
 16 15  1  6  0  0  0
 12 11  1  1  0  0  0
  7 42  1  6  0  0  0
M  CHG  1  40   1
M  END

HMDB0033679
     RDKit          3D
Pelargonidin 3-sophoroside
 75 79  0  0  0  0  0  0  0  0999 V2000
    4.3994    0.7152    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532   -0.5207    0.5758 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1306   -0.2014    0.1688 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5633    0.8398    0.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    1.8518   -0.0032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3776    2.0024    0.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0503    0.8987   -0.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115    0.1060    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.3772    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924   -0.4605    2.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110   -0.2362    3.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    0.8141    4.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059   -1.1007    4.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441   -2.1412    3.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7429   -2.9951    4.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284   -2.3613    2.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401   -1.5200    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267   -1.7192    0.3304 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.4845   -0.9506   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -1.2790   -1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -0.6214   -2.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -1.0247   -3.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -2.1216   -4.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -2.5833   -5.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281   -2.8239   -3.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -2.4007   -2.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    3.0975   -0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744    4.3083   -0.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2646    5.3467   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    6.5621   -0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    4.2282    0.7443 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4082    4.1606    2.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    3.1937    0.3277 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4284    3.7251   -0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   -1.3468    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -2.4534   -0.2778 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3397   -3.6660    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -4.8373   -0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943   -2.6173   -0.6299 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3195   -3.0814   -1.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -1.4220   -0.5099 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4105   -1.7799   -0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360    1.1858   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143    0.3352    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    1.3590    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -1.1324    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    0.0417   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    1.6056   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    2.2818    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408    1.2077    2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221    1.4552    3.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5459   -0.9028    5.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7198   -2.7138    4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9528   -3.1940    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.2322   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -0.4672   -4.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -3.2700   -5.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -3.7085   -3.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387   -2.9482   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    4.6705    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157    5.0760   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410    5.4011   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403    6.8819   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    5.2195    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.8109    2.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    3.1298    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    2.9480   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -2.5144   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -3.6225    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -3.6646    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -4.6948   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -3.4353   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -2.6891   -2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -0.8646   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -0.9819   -0.3838 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  6 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 33  5  1  0
 19  8  1  0
 26 20  1  0
 17 10  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  3 47  1  6
  5 48  1  6
  6 49  1  1
  9 50  1  0
 12 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 28 60  1  1
 29 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  1
 32 65  1  0
 33 66  1  1
 34 67  1  0
 36 68  1  6
 37 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  1
 40 73  1  0
 41 74  1  6
 42 75  1  0
M  CHG  1  18   1
M  END


  Mrv0541 02241211512D          

 42 46  0  0  0  0            999 V2000
   -0.0007    0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7140   -0.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4286   -2.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -0.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5709   -0.7843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2842   -0.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -3.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -2.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -2.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1417   -1.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.7843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4286   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.7843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7139   -1.6088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0007   -2.0225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0007   -2.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -1.6102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2842   -2.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    3.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    3.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -0.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.1001    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2842    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  1  0  0  0
  8 20  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  1  0  0  0
 18 19  1  6  0  0  0
 20 21  1  6  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 39  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 41  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  2  1  1  1  0  0  0
 16 15  1  6  0  0  0
 12 11  1  1  0  0  0
  7 42  1  6  0  0  0
M  CHG  1  40   1
M  END
> <DATABASE_ID>
HMDB0033679

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1[C@H](O[C@H]2[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@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O14/c1-11-21(34)22(35)19(9-29)40-27(11)42-26-24(37)23(36)20(10-30)41-28(26)39-18-8-15-16(33)6-14(32)7-17(15)38-25(18)12-2-4-13(31)5-3-12/h2-8,11,19-24,26-30,34-37H,9-10H2,1H3,(H2-,31,32,33)/p+1/t11-,19-,20-,21-,22-,23-,24+,26-,27+,28-/m1/s1

> <INCHI_KEY>
MJCMQFQZXCYZOU-ZKUUPHCGSA-O

> <FORMULA>
C28H33O14

> <MOLECULAR_WEIGHT>
593.5532

> <EXACT_MASS>
593.187030764

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
58.58854014506991

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-0.12309999999999977

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.535855045367445

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3968158891935145

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810926054483646

> <JCHEM_POLAR_SURFACE_AREA>
232.12999999999997

> <JCHEM_REFRACTIVITY>
149.80240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033679
     RDKit          3D
Pelargonidin 3-sophoroside
 75 79  0  0  0  0  0  0  0  0999 V2000
    4.3994    0.7152    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532   -0.5207    0.5758 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1306   -0.2014    0.1688 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5633    0.8398    0.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    1.8518   -0.0032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3776    2.0024    0.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0503    0.8987   -0.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115    0.1060    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.3772    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924   -0.4605    2.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110   -0.2362    3.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    0.8141    4.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059   -1.1007    4.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441   -2.1412    3.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7429   -2.9951    4.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284   -2.3613    2.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401   -1.5200    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267   -1.7192    0.3304 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.4845   -0.9506   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -1.2790   -1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -0.6214   -2.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -1.0247   -3.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -2.1216   -4.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -2.5833   -5.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281   -2.8239   -3.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -2.4007   -2.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    3.0975   -0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744    4.3083   -0.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2646    5.3467   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    6.5621   -0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    4.2282    0.7443 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4082    4.1606    2.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    3.1937    0.3277 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4284    3.7251   -0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   -1.3468    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -2.4534   -0.2778 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3397   -3.6660    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -4.8373   -0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943   -2.6173   -0.6299 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3195   -3.0814   -1.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -1.4220   -0.5099 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4105   -1.7799   -0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360    1.1858   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143    0.3352    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    1.3590    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -1.1324    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    0.0417   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    1.6056   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    2.2818    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408    1.2077    2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221    1.4552    3.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5459   -0.9028    5.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7198   -2.7138    4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9528   -3.1940    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.2322   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -0.4672   -4.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -3.2700   -5.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -3.7085   -3.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387   -2.9482   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    4.6705    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157    5.0760   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410    5.4011   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403    6.8819   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    5.2195    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.8109    2.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    3.1298    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    2.9480   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -2.5144   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -3.6225    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -3.6646    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -4.6948   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -3.4353   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -2.6891   -2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -0.8646   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -0.9819   -0.3838 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  6 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 33  5  1  0
 19  8  1  0
 26 20  1  0
 17 10  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  3 47  1  6
  5 48  1  6
  6 49  1  1
  9 50  1  0
 12 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 28 60  1  1
 29 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  1
 32 65  1  0
 33 66  1  1
 34 67  1  0
 36 68  1  6
 37 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  1
 40 73  1  0
 41 74  1  6
 42 75  1  0
M  CHG  1  18   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.001   0.844   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.001  -0.695   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.333  -1.464   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.333  -3.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.775   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667  -5.315   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.332  -0.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.666  -1.464   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.997  -0.697   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.666  -6.084   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.332  -5.312   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.332  -3.775   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.998  -3.003   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.998  -1.464   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -0.695   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.333  -1.464   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.333  -3.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.001  -3.775   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.001  -5.312   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.666  -3.006   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.997  -3.775   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667  -3.773   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.333   6.232   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   5.462   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   3.920   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.333   3.151   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.001   3.920   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.001   5.462   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.998   6.229   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.332  -0.697   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.332   0.842   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.666   1.611   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.666   3.151   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.332   3.920   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.998   3.151   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.998   1.611   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667   0.842   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.333   1.614   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.333   3.151   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.667   3.920   0.000  0.00  0.00           O+1
HETATM   41  O   UNK     0      -7.997   3.920   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.332   0.845   0.000  0.00  0.00           C+0
CONECT    1   38    2                                                       
CONECT    2    3   16    1                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    8   14   42                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12                                                       
CONECT   12   13   20   11                                                  
CONECT   13   12   14                                                       
CONECT   14    7   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16    2   17   15                                                  
CONECT   17   16   18   22                                                  
CONECT   18    4   17   19                                                  
CONECT   19   18                                                            
CONECT   20    8   12   21                                                  
CONECT   21   20                                                            
CONECT   22   17                                                            
CONECT   23   24   28                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   23   27                                                       
CONECT   29   24                                                            
CONECT   30   31                                                            
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   31   35   37                                                  
CONECT   37   36   38                                                       
CONECT   38    1   37   39                                                  
CONECT   39   27   38   40                                                  
CONECT   40   35   39                                                       
CONECT   41   33                                                            
CONECT   42    7                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0033679
HETATM    1  C1  UNL     1       4.399   0.715   0.754  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.553  -0.521   0.576  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.131  -0.201   0.169  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.563   0.840   0.856  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.140   1.852  -0.003  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.378   2.002   0.098  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.050   0.899  -0.369  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.912   0.106   0.304  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.206   0.377   1.657  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.092  -0.461   2.305  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.411  -0.236   3.625  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.859   0.814   4.315  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.306  -1.101   4.241  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.844  -2.141   3.535  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.743  -2.995   4.184  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.528  -2.361   2.231  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.640  -1.520   1.585  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.327  -1.719   0.330  1.00  0.00           O1+
HETATM   19  C14 UNL     1      -2.484  -0.951  -0.342  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.221  -1.279  -1.729  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.402  -0.621  -2.576  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.217  -1.025  -3.906  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.876  -2.122  -4.398  1.00  0.00           C  
HETATM   24  O6  UNL     1      -1.744  -2.583  -5.706  1.00  0.00           O  
HETATM   25  C19 UNL     1      -2.728  -2.824  -3.554  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.880  -2.401  -2.272  1.00  0.00           C  
HETATM   27  O7  UNL     1      -0.742   3.098  -0.708  1.00  0.00           O  
HETATM   28  C21 UNL     1      -0.474   4.308  -0.132  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.265   5.347  -1.240  1.00  0.00           C  
HETATM   30  O8  UNL     1       0.005   6.562  -0.617  1.00  0.00           O  
HETATM   31  C23 UNL     1       0.731   4.228   0.744  1.00  0.00           C  
HETATM   32  O9  UNL     1       0.408   4.161   2.099  1.00  0.00           O  
HETATM   33  C24 UNL     1       1.740   3.194   0.328  1.00  0.00           C  
HETATM   34  O10 UNL     1       2.428   3.725  -0.786  1.00  0.00           O  
HETATM   35  O11 UNL     1       1.397  -1.347   0.405  1.00  0.00           O  
HETATM   36  C25 UNL     1       1.784  -2.453  -0.278  1.00  0.00           C  
HETATM   37  C26 UNL     1       1.340  -3.666   0.553  1.00  0.00           C  
HETATM   38  O12 UNL     1       1.712  -4.837  -0.102  1.00  0.00           O  
HETATM   39  C27 UNL     1       3.194  -2.617  -0.630  1.00  0.00           C  
HETATM   40  O13 UNL     1       3.319  -3.081  -1.963  1.00  0.00           O  
HETATM   41  C28 UNL     1       4.075  -1.422  -0.510  1.00  0.00           C  
HETATM   42  O14 UNL     1       5.410  -1.780  -0.314  1.00  0.00           O  
HETATM   43  H1  UNL     1       4.536   1.186  -0.220  1.00  0.00           H  
HETATM   44  H2  UNL     1       5.414   0.335   1.073  1.00  0.00           H  
HETATM   45  H3  UNL     1       4.056   1.359   1.563  1.00  0.00           H  
HETATM   46  H4  UNL     1       3.533  -1.132   1.522  1.00  0.00           H  
HETATM   47  H5  UNL     1       2.108   0.042  -0.915  1.00  0.00           H  
HETATM   48  H6  UNL     1       1.351   1.606  -1.076  1.00  0.00           H  
HETATM   49  H7  UNL     1      -0.572   2.282   1.136  1.00  0.00           H  
HETATM   50  H8  UNL     1      -1.741   1.208   2.126  1.00  0.00           H  
HETATM   51  H9  UNL     1      -2.222   1.455   3.929  1.00  0.00           H  
HETATM   52  H10 UNL     1      -4.546  -0.903   5.296  1.00  0.00           H  
HETATM   53  H11 UNL     1      -6.720  -2.714   4.120  1.00  0.00           H  
HETATM   54  H12 UNL     1      -4.953  -3.194   1.648  1.00  0.00           H  
HETATM   55  H13 UNL     1      -0.861   0.232  -2.271  1.00  0.00           H  
HETATM   56  H14 UNL     1      -0.545  -0.467  -4.562  1.00  0.00           H  
HETATM   57  H15 UNL     1      -1.032  -3.270  -5.973  1.00  0.00           H  
HETATM   58  H16 UNL     1      -3.260  -3.709  -3.949  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.539  -2.948  -1.630  1.00  0.00           H  
HETATM   60  H18 UNL     1      -1.354   4.670   0.451  1.00  0.00           H  
HETATM   61  H19 UNL     1       0.616   5.076  -1.866  1.00  0.00           H  
HETATM   62  H20 UNL     1      -1.141   5.401  -1.893  1.00  0.00           H  
HETATM   63  H21 UNL     1      -0.740   6.882  -0.074  1.00  0.00           H  
HETATM   64  H22 UNL     1       1.263   5.219   0.630  1.00  0.00           H  
HETATM   65  H23 UNL     1       1.129   3.811   2.648  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.499   3.130   1.134  1.00  0.00           H  
HETATM   67  H25 UNL     1       2.666   2.948  -1.344  1.00  0.00           H  
HETATM   68  H26 UNL     1       1.151  -2.514  -1.212  1.00  0.00           H  
HETATM   69  H27 UNL     1       0.261  -3.623   0.771  1.00  0.00           H  
HETATM   70  H28 UNL     1       1.929  -3.665   1.517  1.00  0.00           H  
HETATM   71  H29 UNL     1       1.898  -4.695  -1.053  1.00  0.00           H  
HETATM   72  H30 UNL     1       3.681  -3.435  -0.018  1.00  0.00           H  
HETATM   73  H31 UNL     1       4.112  -2.689  -2.408  1.00  0.00           H  
HETATM   74  H32 UNL     1       4.027  -0.865  -1.478  1.00  0.00           H  
HETATM   75  H33 UNL     1       5.993  -0.982  -0.384  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   41   46
CONECT    3    4   35   47
CONECT    4    5
CONECT    5    6   33   48
CONECT    6    7   27   49
CONECT    7    8
CONECT    8    9    9   19
CONECT    9   10   50
CONECT   10   11   11   17
CONECT   11   12   13
CONECT   12   51
CONECT   13   14   14   52
CONECT   14   15   16
CONECT   15   53
CONECT   16   17   17   54
CONECT   17   18
CONECT   18   19   19
CONECT   19   20
CONECT   20   21   21   26
CONECT   21   22   55
CONECT   22   23   23   56
CONECT   23   24   25
CONECT   24   57
CONECT   25   26   26   58
CONECT   26   59
CONECT   27   28
CONECT   28   29   31   60
CONECT   29   30   61   62
CONECT   30   63
CONECT   31   32   33   64
CONECT   32   65
CONECT   33   34   66
CONECT   34   67
CONECT   35   36
CONECT   36   37   39   68
CONECT   37   38   69   70
CONECT   38   71
CONECT   39   40   41   72
CONECT   40   73
CONECT   41   42   74
CONECT   42   75
END

HMDB0033679
     RDKit          3D
Pelargonidin 3-sophoroside
 75 79  0  0  0  0  0  0  0  0999 V2000
    4.3994    0.7152    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532   -0.5207    0.5758 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1306   -0.2014    0.1688 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5633    0.8398    0.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    1.8518   -0.0032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3776    2.0024    0.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0503    0.8987   -0.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115    0.1060    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.3772    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924   -0.4605    2.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110   -0.2362    3.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    0.8141    4.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059   -1.1007    4.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441   -2.1412    3.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7429   -2.9951    4.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284   -2.3613    2.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401   -1.5200    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267   -1.7192    0.3304 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.4845   -0.9506   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -1.2790   -1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -0.6214   -2.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -1.0247   -3.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -2.1216   -4.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -2.5833   -5.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281   -2.8239   -3.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -2.4007   -2.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    3.0975   -0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744    4.3083   -0.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2646    5.3467   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    6.5621   -0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    4.2282    0.7443 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4082    4.1606    2.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    3.1937    0.3277 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4284    3.7251   -0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   -1.3468    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -2.4534   -0.2778 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3397   -3.6660    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -4.8373   -0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943   -2.6173   -0.6299 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3195   -3.0814   -1.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -1.4220   -0.5099 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4105   -1.7799   -0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360    1.1858   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143    0.3352    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    1.3590    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -1.1324    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    0.0417   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    1.6056   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    2.2818    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408    1.2077    2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221    1.4552    3.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5459   -0.9028    5.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7198   -2.7138    4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9528   -3.1940    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.2322   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -0.4672   -4.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -3.2700   -5.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -3.7085   -3.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387   -2.9482   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    4.6705    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157    5.0760   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410    5.4011   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403    6.8819   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    5.2195    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.8109    2.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    3.1298    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    2.9480   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -2.5144   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -3.6225    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -3.6646    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -4.6948   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -3.4353   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -2.6891   -2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -0.8646   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -0.9819   -0.3838 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  6 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 33  5  1  0
 19  8  1  0
 26 20  1  0
 17 10  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  3 47  1  6
  5 48  1  6
  6 49  1  1
  9 50  1  0
 12 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 28 60  1  1
 29 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  1
 32 65  1  0
 33 66  1  1
 34 67  1  0
 36 68  1  6
 37 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  1
 40 73  1  0
 41 74  1  6
 42 75  1  0
M  CHG  1  18   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Pelargonidin 3-O-sophoroside	HMDB

Chemical Formula

C₂₈H₃₃O₁₄

Average Molecular Weight

593.5532

Monoisotopic Molecular Weight

593.187030764

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium

Traditional Name

3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium

CAS Registry Number

54542-60-8

SMILES

C[C@H]1[C@H](O[C@H]2[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@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C28H32O14/c1-11-21(34)22(35)19(9-29)40-27(11)42-26-24(37)23(36)20(10-30)41-28(26)39-18-8-15-16(33)6-14(32)7-17(15)38-25(18)12-2-4-13(31)5-3-12/h2-8,11,19-24,26-30,34-37H,9-10H2,1H3,(H2-,31,32,33)/p+1/t11-,19-,20-,21-,22-,23-,24+,26-,27+,28-/m1/s1

InChI Key

MJCMQFQZXCYZOU-ZKUUPHCGSA-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: HMDB0033679)
Cytoplasm (HMDB: HMDB0033679)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033679)

Source

Exogenous

Food

Food (HMDB: HMDB0033679)

Fruit

Berry

Red raspberry (FooDB: FOOD00162)

Pulse

Bean

Scarlet bean (FooDB: FOOD00132)

Endogenous

Plant

Plant (HMDB: HMDB0033679)
Fabaceae (HMDB: HMDB0033679)

Not Available

Nutrient (HMDB: HMDB0033679)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.6 g/L	ALOGPS
logP	0.7	ALOGPS
logP	-0.12	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	232.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	149.8 m³·mol⁻¹	ChemAxon
Polarizability	58.59 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]+	228.284	30932474
DeepCCS	[M-H]-	226.294	30932474
DeepCCS	[M-2H]-	259.953	30932474
DeepCCS	[M+Na]+	234.194	30932474
AllCCS	[M+H]+	232.0	32859911
AllCCS	[M+H-H2O]+	230.7	32859911
AllCCS	[M+NH4]+	233.2	32859911
AllCCS	[M+Na]+	233.6	32859911
AllCCS	[M-H]-	225.4	32859911
AllCCS	[M+Na-2H]-	227.5	32859911
AllCCS	[M+HCOO]-	230.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pelargonidin 3-sophoroside	C[C@H]1[C@H](O[C@H]2[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@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5712.3	Standard polar	33892256
Pelargonidin 3-sophoroside	C[C@H]1[C@H](O[C@H]2[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@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5210.2	Standard non polar	33892256
Pelargonidin 3-sophoroside	C[C@H]1[C@H](O[C@H]2[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@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5488.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pelargonidin 3-sophoroside,1TMS,isomer #1	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5128.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,1TMS,isomer #2	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5110.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,1TMS,isomer #3	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5121.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,1TMS,isomer #4	C[C@H]1[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[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5081.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,1TMS,isomer #5	C[C@H]1[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)O[C@H](CO)[C@@H](O)[C@@H]1O	5077.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,1TMS,isomer #6	C[C@H]1[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)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	5093.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,1TMS,isomer #7	C[C@H]1[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)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	5072.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,1TMS,isomer #8	C[C@H]1[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)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	5070.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,1TMS,isomer #9	C[C@H]1[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)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	5078.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #1	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4947.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #10	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4937.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #11	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)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)O[C@H](CO)[C@@H](O)[C@@H]1O	4913.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #12	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4913.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #13	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4926.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #14	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4910.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #15	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4905.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #16	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4949.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #17	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4931.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #18	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4933.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #19	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4941.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #2	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4947.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #20	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4924.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #21	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4921.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #22	C[C@H]1[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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4939.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #23	C[C@H]1[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[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4922.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #24	C[C@H]1[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[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4937.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #25	C[C@H]1[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[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4923.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #26	C[C@H]1[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[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4922.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #27	C[C@H]1[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)O[C@H](CO)[C@@H](O)[C@@H]1O	4918.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #28	C[C@H]1[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)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4910.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #29	C[C@H]1[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)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4897.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #3	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4939.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #30	C[C@H]1[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)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4896.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #31	C[C@H]1[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)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4911.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #32	C[C@H]1[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)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4897.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #33	C[C@H]1[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)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4900.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #34	C[C@H]1[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)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4924.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #35	C[C@H]1[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)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4911.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #36	C[C@H]1[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)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4914.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #4	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4919.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #5	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4913.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #6	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4929.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #7	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4915.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #8	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4906.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TMS,isomer #9	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4956.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #1	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4825.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #10	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4783.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #11	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4799.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #12	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4795.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #13	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4781.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #14	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4805.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #15	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4787.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #16	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4799.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #17	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4796.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #18	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4786.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #19	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)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)O[C@H](CO)[C@@H](O)[C@@H]1O	4793.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #2	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4793.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #20	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4782.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #21	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4775.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #22	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4765.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #23	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4778.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #24	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4776.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #25	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4767.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #26	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4798.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #27	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4780.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #28	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4797.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #29	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4791.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #3	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4775.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #30	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4771.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #31	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4766.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #32	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4781.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #33	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4775.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #34	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4763.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #35	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4787.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #36	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4769.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #37	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4787.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #38	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4775.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #39	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4766.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #4	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4766.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #40	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)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)O[C@H](CO)[C@@H](O)[C@@H]1O	4773.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #41	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)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)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4762.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #42	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)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)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4756.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #43	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)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)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4748.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #44	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4759.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #45	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4759.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #46	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4753.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #47	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4775.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #48	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4756.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #49	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4773.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #5	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4783.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #50	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4814.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #51	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4794.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #52	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4821.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #53	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4802.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #54	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4791.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #55	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4798.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #56	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4791.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #57	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4779.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #58	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4773.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #59	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4790.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #6	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4782.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #60	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4784.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #61	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4780.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #62	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4806.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #63	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4786.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #64	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4796.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #65	C[C@H]1[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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4831.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #66	C[C@H]1[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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4831.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #67	C[C@H]1[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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4817.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #68	C[C@H]1[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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4814.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #69	C[C@H]1[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[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4805.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #7	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4764.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #70	C[C@H]1[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[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4796.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #71	C[C@H]1[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[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4792.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #72	C[C@H]1[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[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4822.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #73	C[C@H]1[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[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4809.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #74	C[C@H]1[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[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4813.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #75	C[C@H]1[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)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4795.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #76	C[C@H]1[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)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4795.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #77	C[C@H]1[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)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4790.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #78	C[C@H]1[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)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4804.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #79	C[C@H]1[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)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4788.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #8	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4808.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #80	C[C@H]1[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)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4796.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #81	C[C@H]1[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)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4801.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #82	C[C@H]1[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)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4788.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #83	C[C@H]1[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)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4799.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #84	C[C@H]1[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)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4814.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,3TMS,isomer #9	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4790.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #1	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4721.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #10	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4692.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #100	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4706.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #101	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4718.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #102	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4697.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #103	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4688.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #104	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4684.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #105	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4705.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #106	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4685.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #107	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4692.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #108	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4703.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #109	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4683.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #11	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4679.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #110	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4695.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #111	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4723.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #112	C[C@H]1[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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4750.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #113	C[C@H]1[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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4744.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #114	C[C@H]1[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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4739.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #115	C[C@H]1[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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4757.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #116	C[C@H]1[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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4736.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #117	C[C@H]1[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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4748.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #118	C[C@H]1[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[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4732.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #119	C[C@H]1[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[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4717.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #12	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)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)O[C@H](CO)[C@@H](O)[C@@H]1O	4679.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #120	C[C@H]1[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[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4732.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #121	C[C@H]1[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[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4760.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #122	C[C@H]1[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)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4725.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #123	C[C@H]1[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)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4713.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #124	C[C@H]1[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)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4729.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #125	C[C@H]1[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)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4737.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #126	C[C@H]1[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)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4733.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #13	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4678.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #14	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4669.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #15	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4653.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #16	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4672.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #17	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4663.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #18	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4649.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #19	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4696.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #2	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4708.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #20	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4674.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #21	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4681.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #22	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4719.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #23	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4698.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #24	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4709.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #25	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4704.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #26	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4693.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #27	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4695.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #28	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4692.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #29	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4687.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #3	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4699.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #30	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4673.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #31	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4686.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #32	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4681.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #33	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4673.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #34	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4707.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #35	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4686.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #36	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4699.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #37	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4724.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #38	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4718.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #39	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4700.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #4	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4715.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #40	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4695.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #41	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4698.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #42	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4684.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #43	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4678.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #44	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4717.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #45	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4699.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #46	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4711.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #47	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)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)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4688.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #48	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)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)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4678.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #49	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)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)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4674.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #5	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4710.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #50	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4691.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #51	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4671.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #52	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4682.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #53	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4689.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #54	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4671.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #55	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4685.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #56	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4716.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #57	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4697.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #58	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4675.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #59	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4685.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #6	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4699.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #60	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4683.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #61	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4673.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #62	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4675.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #63	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4670.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #64	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4667.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #65	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4658.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #66	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4665.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #67	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4664.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #68	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4660.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #69	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4686.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #7	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4707.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #70	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4666.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #71	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4680.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #72	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4701.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #73	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4697.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #74	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4681.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #75	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4678.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #76	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4676.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #77	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4664.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #78	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4662.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #79	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4696.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #8	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4687.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #80	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4680.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #81	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4690.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #82	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)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)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4668.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #83	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)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)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4662.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #84	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)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)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4658.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #85	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)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)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4673.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #86	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)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)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4654.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #87	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)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)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4665.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #88	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4671.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #89	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4654.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #9	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4702.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #90	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4669.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #91	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4694.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #92	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4729.3	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #93	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4731.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #94	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4713.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #95	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4712.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #96	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	4703.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #97	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	4693.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #98	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	4690.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,4TMS,isomer #99	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4727.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,1TBDMS,isomer #1	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5323.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,1TBDMS,isomer #2	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5297.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,1TBDMS,isomer #3	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5323.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,1TBDMS,isomer #4	C[C@H]1[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[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5302.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,1TBDMS,isomer #5	C[C@H]1[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)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5284.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,1TBDMS,isomer #6	C[C@H]1[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)[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	5285.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,1TBDMS,isomer #7	C[C@H]1[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)[C@@H]2O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5290.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,1TBDMS,isomer #8	C[C@H]1[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)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5284.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,1TBDMS,isomer #9	C[C@H]1[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)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5279.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #1	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5356.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #10	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5322.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #11	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5297.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #12	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	5294.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #13	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5307.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #14	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5296.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #15	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5289.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #16	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5345.9	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #17	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5322.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #18	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	5320.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #19	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5334.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #2	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5376.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #20	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5325.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #21	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5314.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #22	C[C@H]1[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[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5335.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #23	C[C@H]1[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[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	5321.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #24	C[C@H]1[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[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5338.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #25	C[C@H]1[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[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5318.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #26	C[C@H]1[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[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5312.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #27	C[C@H]1[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)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	5311.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #28	C[C@H]1[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)(C)C)[C@@H]2O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5305.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #29	C[C@H]1[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)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5294.1	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #3	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5344.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #30	C[C@H]1[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)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5284.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #31	C[C@H]1[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)[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5308.2	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #32	C[C@H]1[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)[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5293.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #33	C[C@H]1[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)[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5286.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #34	C[C@H]1[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)[C@@H]2O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5319.4	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #35	C[C@H]1[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)[C@@H]2O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5309.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #36	C[C@H]1[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)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	5297.5	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #4	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5321.7	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #5	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	5317.8	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #6	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5332.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #7	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5320.6	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #8	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5313.0	Semi standard non polar	33892256
Pelargonidin 3-sophoroside,2TBDMS,isomer #9	C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5353.4	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 - Pelargonidin 3-sophoroside GC-MS (Non-derivatized) - 70eV, Positive	splash10-01si-7110190000-f250106d93f6878443e8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (1 TMS) - 70eV, Positive	splash10-000t-8110019000-93c0a5bd8d08d3de3941	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS ("Pelargonidin 3-sophoroside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	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 - Pelargonidin 3-sophoroside 10V, Positive-QTOF	splash10-0006-0300090000-0fc3f97a77536bb93d90	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-sophoroside 20V, Positive-QTOF	splash10-006x-1301090000-da7df3c68445b2b4db1d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-sophoroside 40V, Positive-QTOF	splash10-01p6-6911010000-b334901fe3d82704f79b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-sophoroside 10V, Negative-QTOF	splash10-0006-1512090000-c1476741c3185c56e3af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-sophoroside 20V, Negative-QTOF	splash10-05fr-9500010000-3d57f7e1924c7f52a670	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-sophoroside 40V, Negative-QTOF	splash10-0udi-5900000000-f9910051071fce96ae0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-sophoroside 10V, Positive-QTOF	splash10-004l-0000090000-f8ac9ff0efba151dca13	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-sophoroside 20V, Positive-QTOF	splash10-004l-0310190000-f7422cf14ac81b740218	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-sophoroside 40V, Positive-QTOF	splash10-0bvl-5691200000-a64659fd0c6a9959de29	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011782

KNApSAcK ID

C00006636

Chemspider ID

Not Available

KEGG Compound ID

C16305

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751477

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 Pelargonidin 3-sophoroside (HMDB0033679)

MOL for HMDB0033679 (Pelargonidin 3-sophoroside)

3D MOL for HMDB0033679 (Pelargonidin 3-sophoroside)

3D SDF for HMDB0033679 (Pelargonidin 3-sophoroside)

3D-SDF for HMDB0033679 (Pelargonidin 3-sophoroside)

PDB for HMDB0033679 (Pelargonidin 3-sophoroside)

3D PDB for HMDB0033679 (Pelargonidin 3-sophoroside)

SMILES for HMDB0033679 (Pelargonidin 3-sophoroside)

INCHI for HMDB0033679 (Pelargonidin 3-sophoroside)

Structure for HMDB0033679 (Pelargonidin 3-sophoroside)

3D Structure for HMDB0033679 (Pelargonidin 3-sophoroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra