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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:26:13 UTC

Update Date

2022-03-07 02:53:49 UTC

HMDB ID

HMDB0033682

Secondary Accession Numbers

HMDB33682

Metabolite Identification

Common Name

Pelargonidin 3-galactoside

Description

Pelargonidin 3-galactoside, also known as fragarin, 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-galactoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, pelargonidin 3-galactoside has been detected, but not quantified in, several different foods, such as vaccinium (blueberry, cranberry, huckleberry), gooseberries, blackcurrants, fruits, and black chokeberries. This could make pelargonidin 3-galactoside a potential biomarker for the consumption of these foods. Found in strawberry anthocyanin pigments used as fruit material in jam processing.

Structure

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


  Mrv0541 05061307172D          

 31 34  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 14  1  0  0  0  0
 29 20  2  0  0  0  0
 30 15  1  0  0  0  0
 30 21  1  0  0  0  0
 31 16  1  0  0  0  0
 31 21  1  0  0  0  0
M  CHG  1  29   1
M  END

HMDB0033682
     RDKit          3D
Pelargonidin 3-galactoside
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.3102   -1.7024   -1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.5072   -1.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    0.5291   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    0.8564   -0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    0.0226    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    0.5447    0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -0.0105   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -1.3563   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -1.8714   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793   -3.1804   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101   -4.0163   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316   -3.7431   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6622   -3.0027   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292   -3.5432   -1.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364   -1.6981   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144   -1.1238   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910    0.1156   -0.2249 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.0230    0.7015    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678    2.0928    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    2.8700    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    4.1915    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027    4.7806    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    6.1014    1.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    3.9784    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    2.6866    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    0.0668    1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -0.4954    2.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -0.7156    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469   -0.9402    2.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    0.1050    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5530   -0.6421   -0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588   -2.5016   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   -0.7040   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071   -0.1252   -2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247    1.4609   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -1.0239   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -1.9300   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -3.8309   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -4.7855   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4712   -4.0013   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4444   -1.1046   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    2.4652    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945    4.7756    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457    6.8538    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    4.4011    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    2.1264    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.1075    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -1.4253    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980   -1.6609    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -1.9307    2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    1.0244    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657   -0.2854    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  3  1  0
 18  7  1  0
 25 19  1  0
 16  9  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  5 36  1  0
  8 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  CHG  1  17   1
M  END


  Mrv0541 05061307172D          

 31 34  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 14  1  0  0  0  0
 29 20  2  0  0  0  0
 30 15  1  0  0  0  0
 30 21  1  0  0  0  0
 31 16  1  0  0  0  0
 31 21  1  0  0  0  0
M  CHG  1  29   1
M  END
> <DATABASE_ID>
HMDB0033682

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1

> <INCHI_KEY>
ABVCUBUIXWJYSE-UHFFFAOYSA-O

> <FORMULA>
C21H21O10

> <MOLECULAR_WEIGHT>
433.3854

> <EXACT_MASS>
433.113471892

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.05227133307551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.6713999999999993

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.535853438807092

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.396818378835825

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
173.20999999999998

> <JCHEM_REFRACTIVITY>
114.2766

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033682
     RDKit          3D
Pelargonidin 3-galactoside
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.3102   -1.7024   -1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.5072   -1.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    0.5291   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    0.8564   -0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    0.0226    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    0.5447    0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -0.0105   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -1.3563   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -1.8714   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793   -3.1804   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101   -4.0163   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316   -3.7431   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6622   -3.0027   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292   -3.5432   -1.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364   -1.6981   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144   -1.1238   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910    0.1156   -0.2249 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.0230    0.7015    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678    2.0928    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    2.8700    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    4.1915    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027    4.7806    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    6.1014    1.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    3.9784    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    2.6866    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    0.0668    1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -0.4954    2.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -0.7156    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469   -0.9402    2.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    0.1050    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5530   -0.6421   -0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588   -2.5016   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   -0.7040   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071   -0.1252   -2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247    1.4609   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -1.0239   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -1.9300   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -3.8309   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -4.7855   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4712   -4.0013   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4444   -1.1046   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    2.4652    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945    4.7756    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457    6.8538    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    4.4011    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    2.1264    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.1075    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -1.4253    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980   -1.6609    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -1.9307    2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    1.0244    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657   -0.2854    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  3  1  0
 18  7  1  0
 25 19  1  0
 16  9  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  5 36  1  0
  8 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  CHG  1  17   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   30  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5   11   13                                                       
CONECT    6   11   14                                                       
CONECT    7   12   15                                                       
CONECT    8   16   22                                                       
CONECT    9    1    2   20                                                  
CONECT   10    3    4   23                                                  
CONECT   11    5    6   24                                                  
CONECT   12    7   13   14                                                  
CONECT   13    5   12   25                                                  
CONECT   14    6   12   29                                                  
CONECT   15    7   20   30                                                  
CONECT   16    8   17   31                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   21   28                                                  
CONECT   20    9   15   29                                                  
CONECT   21   19   30   31                                                  
CONECT   22    8                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   13                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   14   20                                                       
CONECT   30   15   21                                                       
CONECT   31   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0033682
HETATM    1  O1  UNL     1       3.310  -1.702  -1.702  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.949  -0.507  -1.926  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.701   0.529  -0.848  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.391   0.856  -0.696  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.641   0.023   0.123  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.356   0.545   0.182  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.851  -0.010  -0.081  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.922  -1.356  -0.498  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.162  -1.871  -0.752  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.279  -3.180  -1.161  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.210  -4.016  -1.333  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.532  -3.743  -1.430  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.662  -3.003  -1.292  1.00  0.00           C  
HETATM   14  O5  UNL     1      -5.929  -3.543  -1.556  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.536  -1.698  -0.884  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.314  -1.124  -0.613  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.191   0.116  -0.225  1.00  0.00           O1+
HETATM   18  C12 UNL     1      -2.023   0.702   0.045  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.068   2.093   0.467  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.991   2.870   0.788  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.165   4.191   1.178  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.403   4.781   1.262  1.00  0.00           C  
HETATM   23  O7  UNL     1      -2.553   6.101   1.654  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.474   3.978   0.933  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.330   2.687   0.550  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.293   0.067   1.518  1.00  0.00           C  
HETATM   27  O8  UNL     1       1.490  -0.495   2.477  1.00  0.00           O  
HETATM   28  C20 UNL     1       3.599  -0.716   1.320  1.00  0.00           C  
HETATM   29  O9  UNL     1       4.247  -0.940   2.505  1.00  0.00           O  
HETATM   30  C21 UNL     1       4.431   0.105   0.377  1.00  0.00           C  
HETATM   31  O10 UNL     1       5.553  -0.642  -0.030  1.00  0.00           O  
HETATM   32  H1  UNL     1       3.859  -2.502  -1.960  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.035  -0.704  -2.035  1.00  0.00           H  
HETATM   34  H3  UNL     1       3.607  -0.125  -2.928  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.225   1.461  -1.223  1.00  0.00           H  
HETATM   36  H5  UNL     1       1.661  -1.024  -0.196  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.028  -1.930  -0.604  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.252  -3.831  -1.202  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.604  -4.786  -1.754  1.00  0.00           H  
HETATM   40  H9  UNL     1      -6.471  -4.001  -0.822  1.00  0.00           H  
HETATM   41  H10 UNL     1      -5.444  -1.105  -0.773  1.00  0.00           H  
HETATM   42  H11 UNL     1      -0.003   2.465   0.741  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.295   4.776   1.424  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.546   6.854   0.975  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.480   4.401   0.984  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.218   2.126   0.310  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.594   1.107   1.740  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.301  -1.425   2.210  1.00  0.00           H  
HETATM   49  H18 UNL     1       3.298  -1.661   0.787  1.00  0.00           H  
HETATM   50  H19 UNL     1       4.241  -1.931   2.668  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.787   1.024   0.917  1.00  0.00           H  
HETATM   52  H21 UNL     1       6.366  -0.285   0.390  1.00  0.00           H  
CONECT    1    2   32
CONECT    2    3   33   34
CONECT    3    4   30   35
CONECT    4    5
CONECT    5    6   26   36
CONECT    6    7
CONECT    7    8    8   18
CONECT    8    9   37
CONECT    9   10   10   16
CONECT   10   11   12
CONECT   11   38
CONECT   12   13   13   39
CONECT   13   14   15
CONECT   14   40
CONECT   15   16   16   41
CONECT   16   17
CONECT   17   18   18
CONECT   18   19
CONECT   19   20   20   25
CONECT   20   21   42
CONECT   21   22   22   43
CONECT   22   23   24
CONECT   23   44
CONECT   24   25   25   45
CONECT   25   46
CONECT   26   27   28   47
CONECT   27   48
CONECT   28   29   30   49
CONECT   29   50
CONECT   30   31   51
CONECT   31   52
END

HMDB0033682
     RDKit          3D
Pelargonidin 3-galactoside
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.3102   -1.7024   -1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.5072   -1.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    0.5291   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    0.8564   -0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    0.0226    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    0.5447    0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -0.0105   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -1.3563   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -1.8714   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793   -3.1804   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101   -4.0163   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316   -3.7431   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6622   -3.0027   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292   -3.5432   -1.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364   -1.6981   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144   -1.1238   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910    0.1156   -0.2249 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.0230    0.7015    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678    2.0928    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    2.8700    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    4.1915    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027    4.7806    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    6.1014    1.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    3.9784    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    2.6866    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    0.0668    1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -0.4954    2.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -0.7156    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469   -0.9402    2.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    0.1050    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5530   -0.6421   -0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588   -2.5016   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   -0.7040   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071   -0.1252   -2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247    1.4609   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -1.0239   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -1.9300   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -3.8309   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -4.7855   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4712   -4.0013   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4444   -1.1046   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    2.4652    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945    4.7756    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457    6.8538    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    4.4011    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    2.1264    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.1075    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -1.4253    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980   -1.6609    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -1.9307    2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    1.0244    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657   -0.2854    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  3  1  0
 18  7  1  0
 25 19  1  0
 16  9  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  5 36  1  0
  8 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  CHG  1  17   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Fragarin	HMDB
Pelargonidin 3-O-galactoside	HMDB

Chemical Formula

C₂₁H₂₁O₁₀

Average Molecular Weight

433.3854

Monoisotopic Molecular Weight

433.113471892

IUPAC Name

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

Traditional Name

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

CAS Registry Number

125410-44-8

SMILES

OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1

InChI Key

ABVCUBUIXWJYSE-UHFFFAOYSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0240551)
Extracellular (HMDB: HMDB0240551)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0240551)

Source

Exogenous

Food

Food (HMDB: HMDB0240551)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Berries (HMDB: HMDB0240551)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Walnut (FooDB: FOOD00608)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240551)

Endogenous

Plant

Plant (HMDB: HMDB0240551)

Not Available

Nutrient (HMDB: HMDB0240551)

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	0.46 g/L	ALOGPS
logP	1.13	ALOGPS
logP	0.67	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	173.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.28 m³·mol⁻¹	ChemAxon
Polarizability	42.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.177	30932474
DeepCCS	[M-H]-	191.782	30932474
DeepCCS	[M-2H]-	224.832	30932474
DeepCCS	[M+Na]+	200.09	30932474
AllCCS	[M+H]+	200.6	32859911
AllCCS	[M+H-H2O]+	198.1	32859911
AllCCS	[M+NH4]+	202.9	32859911
AllCCS	[M+Na]+	203.6	32859911
AllCCS	[M-H]-	198.7	32859911
AllCCS	[M+Na-2H]-	198.9	32859911
AllCCS	[M+HCOO]-	199.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pelargonidin 3-galactoside	OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	6143.1	Standard polar	33892256
Pelargonidin 3-galactoside	OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4419.4	Standard non polar	33892256
Pelargonidin 3-galactoside	OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4408.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pelargonidin 3-galactoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4212.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(OC3OC(CO)C(O)C(O)C3O)C=C12	4263.3	Semi standard non polar	33892256
Pelargonidin 3-galactoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4300.5	Semi standard non polar	33892256
Pelargonidin 3-galactoside,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)C=C1	4281.2	Semi standard non polar	33892256
Pelargonidin 3-galactoside,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)OC(CO)C(O)C1O	4243.7	Semi standard non polar	33892256
Pelargonidin 3-galactoside,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C1O	4239.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C1O	4239.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4186.5	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C12	4160.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C12	4181.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4181.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4173.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4192.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)C=C1	4215.5	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	4190.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	4171.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	4199.3	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	4169.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4195.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #20	C[Si](C)(C)OC1C(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)OC(CO)C(O)C1O[Si](C)(C)C	4174.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	4159.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4203.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4186.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4184.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4179.5	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4190.5	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)C=C1	4226.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C12	4170.7	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4012.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	4066.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	4028.3	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	4049.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4089.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4133.2	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4078.3	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #16	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4002.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	3958.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #18	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4016.3	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)C=C1	4010.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4023.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	4009.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	3962.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	4023.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12	4019.7	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12	4040.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	4032.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4027.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4049.5	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	4004.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4039.5	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4043.3	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	3960.7	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	4016.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	4027.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	4052.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4046.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4087.5	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4007.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4028.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4025.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4051.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4015.2	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4036.3	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	3879.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3940.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	3937.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	3874.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	3918.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3961.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4001.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3951.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3981.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4014.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3969.7	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	3903.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4073.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #21	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	3865.7	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #22	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	3892.5	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	3887.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #24	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	3877.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	3855.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	3881.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3879.7	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3907.2	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3895.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	3853.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	3959.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	3972.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3887.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3915.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3903.5	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3987.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	3890.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	3931.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	3864.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	3911.5	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3953.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3992.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	3835.5	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3933.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3870.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3899.7	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3865.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3955.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3981.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #16	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	3826.2	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3816.5	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3835.7	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3817.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	3822.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3857.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3876.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	3830.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3820.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3848.2	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3814.7	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3849.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3880.7	Semi standard non polar	33892256
Pelargonidin 3-galactoside,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3844.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3804.3	Semi standard non polar	33892256
Pelargonidin 3-galactoside,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3826.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3808.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,6TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3803.7	Semi standard non polar	33892256
Pelargonidin 3-galactoside,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3852.7	Semi standard non polar	33892256
Pelargonidin 3-galactoside,6TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3871.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,6TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3795.2	Semi standard non polar	33892256
Pelargonidin 3-galactoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4492.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(OC3OC(CO)C(O)C(O)C3O)C=C12	4515.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4544.2	Semi standard non polar	33892256
Pelargonidin 3-galactoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)C=C1	4523.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)OC(CO)C(O)C1O	4526.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C1O	4523.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C1O	4521.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4700.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12	4682.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	4701.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4724.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4719.5	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4735.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)C=C1	4728.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4705.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4695.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4722.5	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4741.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4725.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4741.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4712.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	4720.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4720.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4722.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4713.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4699.7	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)C=C1	4707.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C12	4690.2	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4747.7	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4781.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4762.7	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4765.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4807.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4840.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4801.5	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4735.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4712.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4738.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)C=C1	4802.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	4770.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4746.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4724.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4752.3	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12	4705.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	4741.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12	4741.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4731.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4767.3	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4755.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4770.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4745.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4733.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4762.5	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4733.3	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4763.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4766.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4798.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4730.7	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4732.2	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	4783.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4766.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4751.3	Semi standard non polar	33892256
Pelargonidin 3-galactoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4758.2	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	4834.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4786.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4823.2	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4821.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4817.3	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4818.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4850.3	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4805.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4846.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4877.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4832.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4779.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4915.6	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4756.3	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4776.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4855.2	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4787.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4850.5	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4840.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4789.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4806.3	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4817.5	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4769.0	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12	4784.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4810.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4811.4	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4826.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4838.2	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4832.2	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4775.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4811.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4806.1	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4803.9	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4799.8	Semi standard non polar	33892256
Pelargonidin 3-galactoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4831.5	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-galactoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0wtc-9613500000-a47bfcb2468267197557	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-galactoside GC-MS (3 TMS) - 70eV, Positive	splash10-001i-6620019000-cc7f9c778d0e3c2d7b36	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-galactoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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-galactoside 10V, Positive-QTOF	splash10-001i-0100900000-8b8323bc916c5733807b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-galactoside 20V, Positive-QTOF	splash10-01q9-1300900000-268cf6313210785a2e6a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-galactoside 40V, Positive-QTOF	splash10-0002-7920000000-599d9903da27ce7d431c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-galactoside 10V, Negative-QTOF	splash10-001i-2300900000-7e4a4f9ccc7477b1bdfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-galactoside 20V, Negative-QTOF	splash10-003r-6800900000-b013f2c4ca920242beff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-galactoside 40V, Negative-QTOF	splash10-0596-9300000000-ccee55ea5357f3ba3ab2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-galactoside 10V, Positive-QTOF	splash10-00e9-0082900000-67958cd21cb7367c0bf3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-galactoside 20V, Positive-QTOF	splash10-00di-0291200000-7b80dc20bca6f53c82ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-galactoside 40V, Positive-QTOF	splash10-05fr-2291000000-1cf559e7982df358ebba	2021-09-22	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

FDB011785

KNApSAcK ID

C00006629

Chemspider ID

11557816

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12302249

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Pelargonidin 3-galactoside → 2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium	details
Pelargonidin 3-galactoside → 7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium	details
Pelargonidin 3-galactoside → 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium	details

Enzyme Details

2. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Pelargonidin 3-galactoside → {[3,4,5-trihydroxy-6-({7-hydroxy-5-oxo-2-[4-(sulfooxy)phenyl]-5H-chromen-3-yl}oxy)oxan-2-yl]methyl}oxidanium	details

Showing metabocard for Pelargonidin 3-galactoside (HMDB0033682)

MOL for HMDB0033682 (Pelargonidin 3-galactoside)

3D MOL for HMDB0033682 (Pelargonidin 3-galactoside)

3D SDF for HMDB0033682 (Pelargonidin 3-galactoside)

3D-SDF for HMDB0033682 (Pelargonidin 3-galactoside)

PDB for HMDB0033682 (Pelargonidin 3-galactoside)

3D PDB for HMDB0033682 (Pelargonidin 3-galactoside)

SMILES for HMDB0033682 (Pelargonidin 3-galactoside)

INCHI for HMDB0033682 (Pelargonidin 3-galactoside)

Structure for HMDB0033682 (Pelargonidin 3-galactoside)

3D Structure for HMDB0033682 (Pelargonidin 3-galactoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions