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

2021-09-23 05:39:01 UTC

Update Date

2021-09-23 05:39:02 UTC

HMDB ID

HMDB0302008

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Catechin-(4alpha->8)-pelargonidin 3'-glucoside

Description

Catechin-(4alpha->8)-pelargonidin 3'-glucoside is a member of the class of compounds known as biflavonoids and polyflavonoids. Biflavonoids and polyflavonoids are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Catechin-(4alpha->8)-pelargonidin 3'-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Catechin-(4alpha->8)-pelargonidin 3'-glucoside can be found in strawberry, which makes catechin-(4alpha->8)-pelargonidin 3'-glucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212172D          

 52 58  0  0  0  0            999 V2000
   -4.1986    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -1.5321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0552   -1.1196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0552   -0.2946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3407    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -2.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262    2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -2.3277    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3112   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -4.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155   -2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -5.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -6.0402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1177   -6.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8322   -6.0402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8322   -5.2152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1177   -4.8027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1177   -3.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -4.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -6.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -7.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -6.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -7.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  6  0  0  0
 16 20  1  0  0  0  0
 12 21  1  0  0  0  0
 52 22  2  0  0  0  0
 52 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 27 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 33 31  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 29 46  1  0  0  0  0
 24 38  1  0  0  0  0
 22 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 48  1  1  0  0  0
 43 42  1  0  0  0  0
 42 49  1  6  0  0  0
 43 44  1  0  0  0  0
 43 50  1  1  0  0  0
 44 45  1  0  0  0  0
 44 47  1  6  0  0  0
 45 46  1  1  0  0  0
 48 51  1  0  0  0  0
  8 52  1  6  0  0  0
M  CHG  1  27   1
M  END

HMDB0302008
     RDKit          3D
Catechin-(4alpha->8)-pelargonidin 3'-glucoside
 85 91  0  0  0  0  0  0  0  0999 V2000
    7.6265    1.9956   -1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3448    2.3127   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6142    1.1227    0.5217 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4331    0.8717   -0.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    0.0224    0.6711 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4455   -0.1384    0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783    0.1309    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    0.6641    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409    0.9480    2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.4726    3.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628    1.7501    4.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    1.7201    3.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    1.4433    2.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296    1.6995    3.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357    0.9159    1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831    0.5892    0.6194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4917    1.7804    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    3.0433    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795    3.1902    0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022    4.1877    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284    4.0940   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6120    5.2576   -0.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4834    2.8356   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    1.6777   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959    0.4257   -0.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298   -0.6981   -0.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2479   -1.9615   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733   -3.0708    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -4.2420    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7646   -4.3241   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5282   -5.4891   -0.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0537   -3.2188   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1137   -3.2941   -2.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3112   -2.0582   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794   -0.5528    0.9403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2535   -0.3670    2.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    0.6709    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    0.1718    0.0885 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.1297   -0.1232   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -0.6833   -1.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -1.0293   -2.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -1.5567   -3.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433   -1.7582   -4.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -2.2806   -5.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -1.4186   -3.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978   -0.8983   -2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -1.3035    0.8517 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8450   -1.4470    2.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6443   -1.3000   -0.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3387   -1.2597   -1.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851   -0.1239    0.4290 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9460   -0.3865    1.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4513    2.4150   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2194    2.5137    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577    3.1956    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3554    1.3793    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    0.5411    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306    0.8581    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    1.5875    4.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973    2.1329    4.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945    2.0882    4.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    0.2957   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    4.0640    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379    5.1740    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1350    5.8052   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5171    2.7236   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045   -0.5215   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -3.0676    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4839   -5.1161    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2892   -5.4951   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3984   -2.5299   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6097   -1.2362   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -1.5125    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339   -1.1801    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609   -0.9036   -1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -1.8019   -4.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -2.5222   -6.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -1.5903   -4.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548   -0.6482   -2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -2.1408    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127   -0.6303    2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1700   -2.2656    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9701   -1.8779   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031    0.1007   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7628    0.1550    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 26 35  1  0
 35 36  1  0
 15 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
  5 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  3  1  0
 39  7  1  0
 46 40  1  0
 37  9  1  0
 35 16  1  0
 24 17  1  0
 34 27  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  1
  5 57  1  1
  8 58  1  0
 11 59  1  0
 12 60  1  0
 14 61  1  0
 16 62  1  6
 19 63  1  0
 20 64  1  0
 22 65  1  0
 23 66  1  0
 26 67  1  6
 28 68  1  0
 29 69  1  0
 31 70  1  0
 33 71  1  0
 34 72  1  0
 35 73  1  1
 36 74  1  0
 41 75  1  0
 42 76  1  0
 44 77  1  0
 45 78  1  0
 46 79  1  0
 47 80  1  6
 48 81  1  0
 49 82  1  6
 50 83  1  0
 51 84  1  6
 52 85  1  0
M  CHG  1  38   1
M  END


  Mrv0541 02241212172D          

 52 58  0  0  0  0            999 V2000
   -4.1986    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -1.5321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0552   -1.1196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0552   -0.2946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3407    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -2.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262    2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -2.3277    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3112   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -4.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155   -2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -5.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -6.0402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1177   -6.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8322   -6.0402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8322   -5.2152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1177   -4.8027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1177   -3.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -4.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -6.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -7.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -6.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -7.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  6  0  0  0
 16 20  1  0  0  0  0
 12 21  1  0  0  0  0
 52 22  2  0  0  0  0
 52 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 27 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 33 31  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 29 46  1  0  0  0  0
 24 38  1  0  0  0  0
 22 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 48  1  1  0  0  0
 43 42  1  0  0  0  0
 42 49  1  6  0  0  0
 43 44  1  0  0  0  0
 43 50  1  1  0  0  0
 44 45  1  0  0  0  0
 44 47  1  6  0  0  0
 45 46  1  1  0  0  0
 48 51  1  0  0  0  0
  8 52  1  6  0  0  0
M  CHG  1  27   1
M  END
> <DATABASE_ID>
HMDB0302008

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C([O+]=C2C2=CC=C(O)C=C2)C([C@H]2[C@@H](O)[C@H](OC4=C2C(O)=CC(O)=C4)C2=CC(O)=C(O)C=C2)=C(O)C=C3O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H32O16/c37-12-25-29(45)31(47)32(48)36(51-25)50-24-10-17-19(41)11-22(44)27(35(17)52-33(24)13-1-4-15(38)5-2-13)28-26-21(43)8-16(39)9-23(26)49-34(30(28)46)14-3-6-18(40)20(42)7-14/h1-11,25,28-32,34,36-37,45-48H,12H2,(H6-,38,39,40,41,42,43,44)/p+1/t25-,28+,29-,30-,31+,32-,34-,36-/m1/s1

> <INCHI_KEY>
GYFCZBFMXPYBAY-KRNRNQEZSA-O

> <FORMULA>
C36H33O16

> <MOLECULAR_WEIGHT>
721.6376

> <EXACT_MASS>
721.176860008

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
69.39261786901662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.057499999999999

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.749154439307566

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.639859072352369

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9543069126465946

> <JCHEM_POLAR_SURFACE_AREA>
283.59

> <JCHEM_REFRACTIVITY>
186.78490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302008
     RDKit          3D
Catechin-(4alpha->8)-pelargonidin 3'-glucoside
 85 91  0  0  0  0  0  0  0  0999 V2000
    7.6265    1.9956   -1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3448    2.3127   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6142    1.1227    0.5217 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4331    0.8717   -0.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    0.0224    0.6711 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4455   -0.1384    0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783    0.1309    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    0.6641    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409    0.9480    2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.4726    3.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628    1.7501    4.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    1.7201    3.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    1.4433    2.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296    1.6995    3.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357    0.9159    1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831    0.5892    0.6194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4917    1.7804    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    3.0433    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795    3.1902    0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022    4.1877    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284    4.0940   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6120    5.2576   -0.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4834    2.8356   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    1.6777   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959    0.4257   -0.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298   -0.6981   -0.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2479   -1.9615   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733   -3.0708    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -4.2420    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7646   -4.3241   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5282   -5.4891   -0.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0537   -3.2188   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1137   -3.2941   -2.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3112   -2.0582   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794   -0.5528    0.9403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2535   -0.3670    2.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    0.6709    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    0.1718    0.0885 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.1297   -0.1232   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -0.6833   -1.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -1.0293   -2.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -1.5567   -3.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433   -1.7582   -4.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -2.2806   -5.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -1.4186   -3.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978   -0.8983   -2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -1.3035    0.8517 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8450   -1.4470    2.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6443   -1.3000   -0.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3387   -1.2597   -1.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851   -0.1239    0.4290 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9460   -0.3865    1.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4513    2.4150   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2194    2.5137    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577    3.1956    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3554    1.3793    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    0.5411    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306    0.8581    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    1.5875    4.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973    2.1329    4.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945    2.0882    4.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    0.2957   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    4.0640    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379    5.1740    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1350    5.8052   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5171    2.7236   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045   -0.5215   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -3.0676    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4839   -5.1161    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2892   -5.4951   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3984   -2.5299   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6097   -1.2362   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -1.5125    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339   -1.1801    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609   -0.9036   -1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -1.8019   -4.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -2.5222   -6.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -1.5903   -4.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548   -0.6482   -2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -2.1408    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127   -0.6303    2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1700   -2.2656    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9701   -1.8779   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031    0.1007   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7628    0.1550    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 26 35  1  0
 35 36  1  0
 15 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
  5 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  3  1  0
 39  7  1  0
 46 40  1  0
 37  9  1  0
 35 16  1  0
 24 17  1  0
 34 27  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  1
  5 57  1  1
  8 58  1  0
 11 59  1  0
 12 60  1  0
 14 61  1  0
 16 62  1  6
 19 63  1  0
 20 64  1  0
 22 65  1  0
 23 66  1  0
 26 67  1  6
 28 68  1  0
 29 69  1  0
 31 70  1  0
 33 71  1  0
 34 72  1  0
 35 73  1  1
 36 74  1  0
 41 75  1  0
 42 76  1  0
 44 77  1  0
 45 78  1  0
 46 79  1  0
 47 80  1  6
 48 81  1  0
 49 82  1  6
 50 83  1  0
 51 84  1  6
 52 85  1  0
M  CHG  1  38   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  C   UNK     0      -7.837   0.220   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.171  -0.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.171  -2.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.837  -2.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.504  -2.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.504  -0.550   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.170   0.220   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.170  -2.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.836  -2.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.836  -0.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.503   0.220   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.169   2.530   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.503   1.760   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.169  -0.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.165   0.220   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.165   1.760   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.505   0.220   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.892  -3.905   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.503  -2.860   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.498   2.530   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.169   4.070   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.504  -5.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.504  -6.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.170  -7.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.781  -6.655   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.781  -5.115   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.448  -4.345   0.000  0.00  0.00           O+1
HETATM   28  C   UNK     0      -2.448  -7.425   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.114  -6.655   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.114  -5.115   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.220  -4.345   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.553  -2.035   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.220  -2.805   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.553  -5.115   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.887  -4.345   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.887  -2.805   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.221  -2.035   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.160  -9.020   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -7.122  -4.730   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.114  -9.735   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.114 -11.275   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.220 -12.045   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.553 -11.275   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.553  -9.735   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.220  -8.965   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.220  -7.425   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.887  -8.965   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.448 -12.045   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.220 -13.585   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.887 -12.045   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.448 -13.585   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -5.170  -4.400   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   52                                                  
CONECT    9    8   10   19                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   21                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   20                                                  
CONECT   17    2                                                            
CONECT   18    4                                                            
CONECT   19    9                                                            
CONECT   20   16                                                            
CONECT   21   12                                                            
CONECT   22   52   23   39                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   38                                                  
CONECT   25   24   26   28                                                  
CONECT   26   52   27   25                                                  
CONECT   27   26   30                                                       
CONECT   28   25   29                                                       
CONECT   29   28   30   46                                                  
CONECT   30   27   29   31                                                  
CONECT   31   30   33   34                                                  
CONECT   32   33   36                                                       
CONECT   33   31   32                                                       
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   32   35   37                                                  
CONECT   37   36                                                            
CONECT   38   24                                                            
CONECT   39   22                                                            
CONECT   40   41   45                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43   49                                                  
CONECT   43   42   44   50                                                  
CONECT   44   43   45   47                                                  
CONECT   45   40   44   46                                                  
CONECT   46   29   45                                                       
CONECT   47   44                                                            
CONECT   48   41   51                                                       
CONECT   49   42                                                            
CONECT   50   43                                                            
CONECT   51   48                                                            
CONECT   52   22   26    8                                                  
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

COMPND    HMDB0302008
HETATM    1  O1  UNL     1       7.627   1.996  -1.396  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.345   2.313  -0.067  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.614   1.123   0.522  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.433   0.872  -0.166  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.662   0.022   0.671  1.00  0.00           C  
HETATM    6  O3  UNL     1       3.445  -0.138   0.069  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.178   0.131   0.463  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.016   0.664   1.737  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.741   0.948   2.165  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.466   1.473   3.400  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.463   1.750   4.293  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.875   1.720   3.727  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.891   1.443   2.832  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.230   1.700   3.173  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.636   0.916   1.589  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.683   0.589   0.619  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.492   1.780   0.259  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.909   3.043   0.322  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.579   3.190   0.716  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.602   4.188   0.004  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.928   4.094  -0.395  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.612   5.258  -0.711  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.483   2.836  -0.450  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.814   1.678  -0.138  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.396   0.426  -0.201  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.530  -0.698  -0.247  1.00  0.00           C  
HETATM   27  C19 UNL     1      -5.248  -1.961  -0.298  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.973  -3.071   0.454  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.716  -4.242   0.339  1.00  0.00           C  
HETATM   30  C22 UNL     1      -6.765  -4.324  -0.546  1.00  0.00           C  
HETATM   31  O9  UNL     1      -7.528  -5.489  -0.681  1.00  0.00           O  
HETATM   32  C23 UNL     1      -7.054  -3.219  -1.308  1.00  0.00           C  
HETATM   33  O10 UNL     1      -8.114  -3.294  -2.206  1.00  0.00           O  
HETATM   34  C24 UNL     1      -6.311  -2.058  -1.189  1.00  0.00           C  
HETATM   35  C25 UNL     1      -3.579  -0.553   0.940  1.00  0.00           C  
HETATM   36  O11 UNL     1      -4.254  -0.367   2.115  1.00  0.00           O  
HETATM   37  C26 UNL     1      -0.289   0.671   1.268  1.00  0.00           C  
HETATM   38  O12 UNL     1      -0.072   0.172   0.088  1.00  0.00           O1+
HETATM   39  C27 UNL     1       1.130  -0.123  -0.383  1.00  0.00           C  
HETATM   40  C28 UNL     1       1.254  -0.683  -1.732  1.00  0.00           C  
HETATM   41  C29 UNL     1       2.419  -1.029  -2.351  1.00  0.00           C  
HETATM   42  C30 UNL     1       2.489  -1.557  -3.629  1.00  0.00           C  
HETATM   43  C31 UNL     1       1.343  -1.758  -4.349  1.00  0.00           C  
HETATM   44  O13 UNL     1       1.411  -2.281  -5.615  1.00  0.00           O  
HETATM   45  C32 UNL     1       0.131  -1.419  -3.756  1.00  0.00           C  
HETATM   46  C33 UNL     1       0.098  -0.898  -2.488  1.00  0.00           C  
HETATM   47  C34 UNL     1       5.397  -1.304   0.852  1.00  0.00           C  
HETATM   48  O14 UNL     1       5.845  -1.447   2.182  1.00  0.00           O  
HETATM   49  C35 UNL     1       6.644  -1.300  -0.011  1.00  0.00           C  
HETATM   50  O15 UNL     1       6.339  -1.260  -1.357  1.00  0.00           O  
HETATM   51  C36 UNL     1       7.485  -0.124   0.429  1.00  0.00           C  
HETATM   52  O16 UNL     1       7.946  -0.386   1.710  1.00  0.00           O  
HETATM   53  H1  UNL     1       8.451   2.415  -1.728  1.00  0.00           H  
HETATM   54  H2  UNL     1       8.219   2.514   0.549  1.00  0.00           H  
HETATM   55  H3  UNL     1       6.658   3.196   0.008  1.00  0.00           H  
HETATM   56  H4  UNL     1       6.355   1.379   1.568  1.00  0.00           H  
HETATM   57  H5  UNL     1       4.587   0.541   1.625  1.00  0.00           H  
HETATM   58  H6  UNL     1       2.831   0.858   2.390  1.00  0.00           H  
HETATM   59  H7  UNL     1       2.416   1.587   4.094  1.00  0.00           H  
HETATM   60  H8  UNL     1      -1.097   2.133   4.695  1.00  0.00           H  
HETATM   61  H9  UNL     1      -3.395   2.088   4.089  1.00  0.00           H  
HETATM   62  H10 UNL     1      -2.208   0.296  -0.386  1.00  0.00           H  
HETATM   63  H11 UNL     1      -1.112   4.064   0.779  1.00  0.00           H  
HETATM   64  H12 UNL     1      -3.138   5.174   0.056  1.00  0.00           H  
HETATM   65  H13 UNL     1      -6.135   5.805  -0.046  1.00  0.00           H  
HETATM   66  H14 UNL     1      -6.517   2.724  -0.757  1.00  0.00           H  
HETATM   67  H15 UNL     1      -3.905  -0.521  -1.174  1.00  0.00           H  
HETATM   68  H16 UNL     1      -4.170  -3.068   1.163  1.00  0.00           H  
HETATM   69  H17 UNL     1      -5.484  -5.116   0.946  1.00  0.00           H  
HETATM   70  H18 UNL     1      -8.289  -5.495  -1.347  1.00  0.00           H  
HETATM   71  H19 UNL     1      -8.398  -2.530  -2.803  1.00  0.00           H  
HETATM   72  H20 UNL     1      -6.610  -1.236  -1.830  1.00  0.00           H  
HETATM   73  H21 UNL     1      -2.967  -1.512   0.951  1.00  0.00           H  
HETATM   74  H22 UNL     1      -4.534  -1.180   2.589  1.00  0.00           H  
HETATM   75  H23 UNL     1       3.361  -0.904  -1.860  1.00  0.00           H  
HETATM   76  H24 UNL     1       3.461  -1.802  -4.035  1.00  0.00           H  
HETATM   77  H25 UNL     1       2.282  -2.522  -6.033  1.00  0.00           H  
HETATM   78  H26 UNL     1      -0.755  -1.590  -4.355  1.00  0.00           H  
HETATM   79  H27 UNL     1      -0.855  -0.648  -2.061  1.00  0.00           H  
HETATM   80  H28 UNL     1       4.769  -2.141   0.525  1.00  0.00           H  
HETATM   81  H29 UNL     1       5.613  -0.630   2.668  1.00  0.00           H  
HETATM   82  H30 UNL     1       7.170  -2.266   0.224  1.00  0.00           H  
HETATM   83  H31 UNL     1       6.970  -1.878  -1.820  1.00  0.00           H  
HETATM   84  H32 UNL     1       8.303   0.101  -0.289  1.00  0.00           H  
HETATM   85  H33 UNL     1       8.763   0.155   1.839  1.00  0.00           H  
CONECT    1    2   53
CONECT    2    3   54   55
CONECT    3    4   51   56
CONECT    4    5
CONECT    5    6   47   57
CONECT    6    7
CONECT    7    8    8   39
CONECT    8    9   58
CONECT    9   10   10   37
CONECT   10   11   12
CONECT   11   59
CONECT   12   13   13   60
CONECT   13   14   15
CONECT   14   61
CONECT   15   16   37   37
CONECT   16   17   35   62
CONECT   17   18   18   24
CONECT   18   19   20
CONECT   19   63
CONECT   20   21   21   64
CONECT   21   22   23
CONECT   22   65
CONECT   23   24   24   66
CONECT   24   25
CONECT   25   26
CONECT   26   27   35   67
CONECT   27   28   28   34
CONECT   28   29   68
CONECT   29   30   30   69
CONECT   30   31   32
CONECT   31   70
CONECT   32   33   34   34
CONECT   33   71
CONECT   34   72
CONECT   35   36   73
CONECT   36   74
CONECT   37   38
CONECT   38   39   39
CONECT   39   40
CONECT   40   41   41   46
CONECT   41   42   75
CONECT   42   43   43   76
CONECT   43   44   45
CONECT   44   77
CONECT   45   46   46   78
CONECT   46   79
CONECT   47   48   49   80
CONECT   48   81
CONECT   49   50   51   82
CONECT   50   83
CONECT   51   52   84
CONECT   52   85
END

HMDB0302008
     RDKit          3D
Catechin-(4alpha->8)-pelargonidin 3'-glucoside
 85 91  0  0  0  0  0  0  0  0999 V2000
    7.6265    1.9956   -1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3448    2.3127   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6142    1.1227    0.5217 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4331    0.8717   -0.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    0.0224    0.6711 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4455   -0.1384    0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783    0.1309    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    0.6641    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409    0.9480    2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.4726    3.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628    1.7501    4.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    1.7201    3.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    1.4433    2.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296    1.6995    3.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357    0.9159    1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831    0.5892    0.6194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4917    1.7804    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    3.0433    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795    3.1902    0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022    4.1877    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284    4.0940   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6120    5.2576   -0.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4834    2.8356   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    1.6777   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959    0.4257   -0.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298   -0.6981   -0.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2479   -1.9615   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733   -3.0708    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -4.2420    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7646   -4.3241   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5282   -5.4891   -0.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0537   -3.2188   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1137   -3.2941   -2.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3112   -2.0582   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794   -0.5528    0.9403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2535   -0.3670    2.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    0.6709    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    0.1718    0.0885 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.1297   -0.1232   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -0.6833   -1.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -1.0293   -2.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -1.5567   -3.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433   -1.7582   -4.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -2.2806   -5.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -1.4186   -3.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978   -0.8983   -2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -1.3035    0.8517 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8450   -1.4470    2.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6443   -1.3000   -0.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3387   -1.2597   -1.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851   -0.1239    0.4290 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9460   -0.3865    1.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4513    2.4150   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2194    2.5137    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577    3.1956    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3554    1.3793    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    0.5411    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306    0.8581    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    1.5875    4.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973    2.1329    4.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945    2.0882    4.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    0.2957   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    4.0640    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379    5.1740    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1350    5.8052   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5171    2.7236   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045   -0.5215   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -3.0676    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4839   -5.1161    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2892   -5.4951   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3984   -2.5299   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6097   -1.2362   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -1.5125    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339   -1.1801    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609   -0.9036   -1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -1.8019   -4.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -2.5222   -6.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -1.5903   -4.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548   -0.6482   -2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -2.1408    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127   -0.6303    2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1700   -2.2656    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9701   -1.8779   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031    0.1007   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7628    0.1550    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 26 35  1  0
 35 36  1  0
 15 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
  5 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  3  1  0
 39  7  1  0
 46 40  1  0
 37  9  1  0
 35 16  1  0
 24 17  1  0
 34 27  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  1
  5 57  1  1
  8 58  1  0
 11 59  1  0
 12 60  1  0
 14 61  1  0
 16 62  1  6
 19 63  1  0
 20 64  1  0
 22 65  1  0
 23 66  1  0
 26 67  1  6
 28 68  1  0
 29 69  1  0
 31 70  1  0
 33 71  1  0
 34 72  1  0
 35 73  1  1
 36 74  1  0
 41 75  1  0
 42 76  1  0
 44 77  1  0
 45 78  1  0
 46 79  1  0
 47 80  1  6
 48 81  1  0
 49 82  1  6
 50 83  1  0
 51 84  1  6
 52 85  1  0
M  CHG  1  38   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Catechin-(4a->8)-pelargonidin 3'-glucoside	Generator
Catechin-(4α->8)-pelargonidin 3'-glucoside	Generator

Chemical Formula

C₃₆H₃₃O₁₆

Average Molecular Weight

721.6376

Monoisotopic Molecular Weight

721.176860008

IUPAC Name

8-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC3=C([O+]=C2C2=CC=C(O)C=C2)C([C@H]2[C@@H](O)[C@H](OC4=C2C(O)=CC(O)=C4)C2=CC(O)=C(O)C=C2)=C(O)C=C3O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C36H32O16/c37-12-25-29(45)31(47)32(48)36(51-25)50-24-10-17-19(41)11-22(44)27(35(17)52-33(24)13-1-4-15(38)5-2-13)28-26-21(43)8-16(39)9-23(26)49-34(30(28)46)14-3-6-18(40)20(42)7-14/h1-11,25,28-32,34,36-37,45-48H,12H2,(H6-,38,39,40,41,42,43,44)/p+1/t25-,28+,29-,30-,31+,32-,34-,36-/m1/s1

InChI Key

GYFCZBFMXPYBAY-KRNRNQEZSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Bi- and polyflavonoid skeleton
Anthocyanin
Anthocyanidin-3-o-glycoside
Flavonoid o-glycoside
Flavonoid-3-o-glycoside
Catechin
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
Anthocyanidin
Flavan
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromane
Benzopyran
1-benzopyran
Catechol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Monosaccharide
Oxane
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Secondary alcohol
Polyol
Ether
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Strawberry (FooDB: FOOD00083)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.67	ALOGPS
logP	2.06	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.64	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	283.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	186.78 m³·mol⁻¹	ChemAxon
Polarizability	69.39 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	258.446	32859911
AllCCS	[M+H-H2O]+	257.695	32859911
AllCCS	[M+Na]+	259.283	32859911
AllCCS	[M+NH4]+	259.102	32859911
AllCCS	[M-H]-	255.989	32859911
AllCCS	[M+Na-2H]-	259.371	32859911
AllCCS	[M+HCOO]-	263.202	32859911
DeepCCS	[M+H]+	247.267	30932474
DeepCCS	[M-H]-	245.543	30932474
DeepCCS	[M-2H]-	279.578	30932474
DeepCCS	[M+Na]+	253.426	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6737.6	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6256.0	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	10571.9	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TMS,isomer #10	C[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	6792.3	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TMS,isomer #10	C[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	6165.0	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TMS,isomer #10	C[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	10429.1	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@H]1O	6769.8	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@H]1O	6160.3	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@H]1O	10357.0	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O	6767.9	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O	6145.5	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O	10366.1	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	6855.3	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	6203.7	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	10389.8	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C([C@@H]2C3=C(O)C=C(O)C=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H]2O)C2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	6866.5	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C([C@@H]2C3=C(O)C=C(O)C=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H]2O)C2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	6156.4	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C([C@@H]2C3=C(O)C=C(O)C=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H]2O)C2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	10467.5	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6564.0	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6080.8	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	9510.3	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	6534.1	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	6098.3	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	9408.8	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	6536.9	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	6079.9	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	9418.3	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6570.8	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6083.0	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	9541.3	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C([C@@H]2C3=C(O)C=C(O)C=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)C2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	6580.5	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C([C@@H]2C3=C(O)C=C(O)C=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)C2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	6000.9	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C([C@@H]2C3=C(O)C=C(O)C=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)C2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	9452.4	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #24	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O[Si](C)(C)C)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O	6518.1	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #24	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O[Si](C)(C)C)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O	6045.3	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #24	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O[Si](C)(C)C)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O	9358.6	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #25	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O[Si](C)(C)C)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@H]1O	6533.4	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #25	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O[Si](C)(C)C)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@H]1O	6054.7	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #25	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O[Si](C)(C)C)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@H]1O	9355.2	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #26	C[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O[Si](C)(C)C)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	6546.1	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #26	C[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O[Si](C)(C)C)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	6066.2	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #26	C[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O[Si](C)(C)C)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	9406.1	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O[Si](C)(C)C)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	6564.2	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O[Si](C)(C)C)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	6043.3	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O[Si](C)(C)C)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	9397.7	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O[Si](C)(C)C)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6540.2	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O[Si](C)(C)C)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6087.3	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O[Si](C)(C)C)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	9533.0	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(C4=CC=C(O)C=C4)[O+]=C13)[C@@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O2	6630.4	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(C4=CC=C(O)C=C4)[O+]=C13)[C@@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O2	5986.1	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(C4=CC=C(O)C=C4)[O+]=C13)[C@@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O2	9470.5	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #39	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O[Si](C)(C)C)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	6554.2	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #39	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O[Si](C)(C)C)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	6085.4	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #39	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O[Si](C)(C)C)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	9327.5	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O[Si](C)(C)C)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6551.7	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O[Si](C)(C)C)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6125.9	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O[Si](C)(C)C)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	9455.1	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O[Si](C)(C)C)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	6546.9	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O[Si](C)(C)C)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	6079.4	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O[Si](C)(C)C)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	9400.6	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O[Si](C)(C)C)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	6630.1	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O[Si](C)(C)C)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	6017.5	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O[Si](C)(C)C)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	9390.7	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O[Si](C)(C)C)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	6619.4	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O[Si](C)(C)C)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	6014.3	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O[Si](C)(C)C)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	9363.8	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	6540.6	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	6037.1	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	9274.6	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	6540.1	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	6045.5	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	9270.7	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)[O+]=C12	6564.8	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)[O+]=C12	6056.8	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)[O+]=C12	9318.6	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O[Si](C)(C)C)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6533.3	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O[Si](C)(C)C)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6155.0	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O[Si](C)(C)C)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	9473.2	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O[Si](C)(C)C)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6518.3	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O[Si](C)(C)C)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6144.2	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O[Si](C)(C)C)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	9550.2	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #61	C[Si](C)(C)OC1=CC(O)=C([C@@H]2C3=C(O)C=C(O)C=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H]2O)C2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	6573.6	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #61	C[Si](C)(C)OC1=CC(O)=C([C@@H]2C3=C(O)C=C(O)C=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H]2O)C2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	5992.9	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #61	C[Si](C)(C)OC1=CC(O)=C([C@@H]2C3=C(O)C=C(O)C=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H]2O)C2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	9324.5	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #62	C[Si](C)(C)OC1=CC(O)=C([C@@H]2C3=C(O)C=C(O)C=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H]2O)C2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	6574.5	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #62	C[Si](C)(C)OC1=CC(O)=C([C@@H]2C3=C(O)C=C(O)C=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H]2O)C2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	6001.1	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #62	C[Si](C)(C)OC1=CC(O)=C([C@@H]2C3=C(O)C=C(O)C=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H]2O)C2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	9321.8	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #63	C[Si](C)(C)OC1=CC(O)=C([C@@H]2C3=C(O)C=C(O)C=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H]2O)C2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	6596.5	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #63	C[Si](C)(C)OC1=CC(O)=C([C@@H]2C3=C(O)C=C(O)C=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H]2O)C2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	6012.5	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #63	C[Si](C)(C)OC1=CC(O)=C([C@@H]2C3=C(O)C=C(O)C=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H]2O)C2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	9370.3	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #64	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@@H]1CO	6521.8	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #64	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@@H]1CO	6015.1	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #64	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@@H]1CO	9260.3	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #65	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@H]1O	6565.4	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #65	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@H]1O	6004.8	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #65	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@H]1O	9328.9	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #66	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	6538.1	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #66	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	5990.2	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #66	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	9272.3	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O[Si](C)(C)C)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6523.8	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O[Si](C)(C)C)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6107.6	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O[Si](C)(C)C)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	9549.2	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6570.8	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6152.7	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	9361.1	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	6549.9	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	6111.1	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,2TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	9465.4	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6937.5	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6422.2	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	10100.6	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@H]1O	6961.1	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@H]1O	6378.1	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@H]1O	9884.2	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O	6951.6	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O	6368.3	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@@H]4O)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O	9891.8	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	7008.5	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	6359.7	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@@H]2C1=C(O)C=C(O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)[O+]=C12	9920.9	Standard polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C([C@@H]2C3=C(O)C=C(O)C=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H]2O)C2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	7021.9	Semi standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C([C@@H]2C3=C(O)C=C(O)C=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H]2O)C2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	6331.6	Standard non polar	33892256
Catechin-(4alpha->8)-pelargonidin 3'-glucoside,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C([C@@H]2C3=C(O)C=C(O)C=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H]2O)C2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	9970.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin-(4alpha->8)-pelargonidin 3'-glucoside 10V, Positive-QTOF	splash10-00di-0100000900-df6855299bf6245b8ffc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin-(4alpha->8)-pelargonidin 3'-glucoside 20V, Positive-QTOF	splash10-01q9-1300010900-9acad602c3c858758293	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin-(4alpha->8)-pelargonidin 3'-glucoside 40V, Positive-QTOF	splash10-03dj-5900210200-37c978499c44bb1b6ed1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin-(4alpha->8)-pelargonidin 3'-glucoside 10V, Negative-QTOF	splash10-00di-2300000900-a85061257a76f5f240ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin-(4alpha->8)-pelargonidin 3'-glucoside 20V, Negative-QTOF	splash10-00fr-6800000900-a6a1261e6859e059d094	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin-(4alpha->8)-pelargonidin 3'-glucoside 40V, Negative-QTOF	splash10-006x-9400000000-ceddc517e6a62b905ae7	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001739

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21579191

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Catechin-(4alpha->8)-pelargonidin 3'-glucoside (HMDB0302008)

MOL for HMDB0302008 (Catechin-(4alpha->8)-pelargonidin 3'-glucoside)

3D MOL for HMDB0302008 (Catechin-(4alpha->8)-pelargonidin 3'-glucoside)

3D SDF for HMDB0302008 (Catechin-(4alpha->8)-pelargonidin 3'-glucoside)

3D-SDF for HMDB0302008 (Catechin-(4alpha->8)-pelargonidin 3'-glucoside)

PDB for HMDB0302008 (Catechin-(4alpha->8)-pelargonidin 3'-glucoside)

3D PDB for HMDB0302008 (Catechin-(4alpha->8)-pelargonidin 3'-glucoside)

SMILES for HMDB0302008 (Catechin-(4alpha->8)-pelargonidin 3'-glucoside)

INCHI for HMDB0302008 (Catechin-(4alpha->8)-pelargonidin 3'-glucoside)

Structure for HMDB0302008 (Catechin-(4alpha->8)-pelargonidin 3'-glucoside)

3D Structure for HMDB0302008 (Catechin-(4alpha->8)-pelargonidin 3'-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra