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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 16:25:40 UTC

Update Date

2022-03-07 03:18:19 UTC

HMDB ID

HMDB0240551

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pelargonidin 3-glucoside

Description

Pelargonidin 3-glucoside, also known as callistephin, belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. Thus, pelargonidin 3-glucoside is considered to be a flavonoid. Pelargonidin 3-glucoside is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Pelargonidin 3-glucoside.

Structure

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


  Mrv1652309042000412D          

 31 34  0  0  0  0            999 V2000
10001.090210000.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6605 9999.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5226 9997.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6584 9997.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2325 9999.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.2398 9998.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0902 9996.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.800110001.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.239810003.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.232510001.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.517910001.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.517910000.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.232410000.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.375310001.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.660910001.8334    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
 9998.946310001.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.946310000.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.660810000.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.375310000.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.521910002.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.807510003.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.092910002.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.092910001.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.807410001.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.521910001.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0909 9999.3509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3764 9998.9384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3764 9998.1133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0909 9997.7009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8054 9998.1133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.8054 9998.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 11  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  1 19  1  0  0  0  0
 16 10  2  0  0  0  0
 13 17  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 14 23  1  0  0  0  0
 20  9  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 30 31  1  0  0  0  0
 26  1  1  6  0  0  0
 27  2  1  1  0  0  0
 30  3  1  6  0  0  0
 28  4  1  6  0  0  0
 29  7  1  1  0  0  0
M  CHG  1  15   1
M  END

HMDB0240551
     RDKit          3D
Pelargonidin 3-glucoside
 52 55  0  0  0  0  0  0  0  0999 V2000
    4.0749    3.2251    0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    2.5048    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    1.2346    1.5877 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9800    0.4542    1.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -0.4097    0.7934 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3592   -0.0371    0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864   -0.5570    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425   -1.7434    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -2.2665    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -3.4271    1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -4.1570    2.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -3.9118    1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -3.2406    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3005   -3.7421    0.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -2.0744    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -1.5569    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -0.4572   -0.4474 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.8834    0.1088   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    1.3603   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469    1.8887   -1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    3.0645   -2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    3.7615   -2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    4.9510   -3.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    3.2713   -2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    2.0877   -1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.7212   -0.1982 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4442   -1.9584   -0.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452   -0.8505    0.5540 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9269   -1.3813   -0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    0.5263    1.0944 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2328    0.4623    2.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314    3.1215   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    2.3218   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901    3.1600    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    1.6052    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -1.3951    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -2.2716    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -3.9375    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -4.8411    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244   -3.4364    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291   -1.5320   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017    1.3879   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    3.4797   -3.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116    5.3078   -3.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    3.8024   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    1.7462   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507    0.0767   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -1.8575   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336   -1.4809    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194   -2.3773   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    1.1126    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -0.4010    2.1857 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  1
  5 36  1  1
  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  6
 27 48  1  0
 28 49  1  1
 29 50  1  0
 30 51  1  6
 31 52  1  0
M  CHG  1  17   1
M  END


  Mrv1652309042000412D          

 31 34  0  0  0  0            999 V2000
10001.090210000.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6605 9999.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5226 9997.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6584 9997.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2325 9999.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.2398 9998.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0902 9996.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.800110001.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.239810003.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.232510001.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.517910001.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.517910000.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.232410000.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.375310001.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.660910001.8334    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
 9998.946310001.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.946310000.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.660810000.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.375310000.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.521910002.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.807510003.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.092910002.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.092910001.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.807410001.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.521910001.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0909 9999.3509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3764 9998.9384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3764 9998.1133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0909 9997.7009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8054 9998.1133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.8054 9998.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 11  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  1 19  1  0  0  0  0
 16 10  2  0  0  0  0
 13 17  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 14 23  1  0  0  0  0
 20  9  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 30 31  1  0  0  0  0
 26  1  1  6  0  0  0
 27  2  1  1  0  0  0
 30  3  1  6  0  0  0
 28  4  1  6  0  0  0
 29  7  1  1  0  0  0
M  CHG  1  15   1
M  END
> <DATABASE_ID>
HMDB0240551

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <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/t16-,17-,18+,19-,21-/m1/s1

> <INCHI_KEY>
ABVCUBUIXWJYSE-GQUPQBGVSA-O

> <FORMULA>
C21H21O10

> <MOLECULAR_WEIGHT>
433.388

> <EXACT_MASS>
433.112923296

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.06058810102607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-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>
7.535853438807095

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.396818378835825

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
173.21

> <JCHEM_REFRACTIVITY>
114.27659999999997

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240551
     RDKit          3D
Pelargonidin 3-glucoside
 52 55  0  0  0  0  0  0  0  0999 V2000
    4.0749    3.2251    0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    2.5048    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    1.2346    1.5877 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9800    0.4542    1.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -0.4097    0.7934 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3592   -0.0371    0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864   -0.5570    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425   -1.7434    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -2.2665    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -3.4271    1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -4.1570    2.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -3.9118    1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -3.2406    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3005   -3.7421    0.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -2.0744    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -1.5569    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -0.4572   -0.4474 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.8834    0.1088   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    1.3603   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469    1.8887   -1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    3.0645   -2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    3.7615   -2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    4.9510   -3.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    3.2713   -2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    2.0877   -1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.7212   -0.1982 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4442   -1.9584   -0.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452   -0.8505    0.5540 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9269   -1.3813   -0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    0.5263    1.0944 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2328    0.4623    2.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314    3.1215   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    2.3218   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901    3.1600    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    1.6052    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -1.3951    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -2.2716    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -3.9375    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -4.8411    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244   -3.4364    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291   -1.5320   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017    1.3879   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    3.4797   -3.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116    5.3078   -3.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    3.8024   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    1.7462   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507    0.0767   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -1.8575   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336   -1.4809    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194   -2.3773   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    1.1126    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -0.4010    2.1857 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  1
  5 36  1  1
  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  6
 27 48  1  0
 28 49  1  1
 29 50  1  0
 30 51  1  6
 31 52  1  0
M  CHG  1  17   1
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0    8668.7028667.003   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8666.0338665.458   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8671.3768662.371   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8666.0298662.371   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8663.3678665.451   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8672.7148663.145   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8668.7028660.828   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8660.6948670.101   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8672.7148672.412   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8663.3678670.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8662.0338669.319   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8662.0338667.779   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.3678667.009   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8667.3678669.319   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8666.0348670.089   0.000  0.00  0.00           O+1
HETATM   16  C   UNK     0    8664.7008669.319   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8664.7008667.779   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8666.0338667.009   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8667.3678667.779   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8671.3748671.642   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8670.0418672.411   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.7078671.641   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.7078670.101   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8670.0408669.331   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8671.3748670.101   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8668.7038665.455   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8667.3698664.685   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8667.3698663.145   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8668.7038662.375   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8670.0378663.145   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0    8670.0378664.685   0.000  0.00  0.00           O+0
CONECT    1   19   26                                                       
CONECT    2   27                                                            
CONECT    3    6   30                                                       
CONECT    4   28                                                            
CONECT    5   13                                                            
CONECT    6    3                                                            
CONECT    7   29                                                            
CONECT    8   11                                                            
CONECT    9   20                                                            
CONECT   10   11   16                                                       
CONECT   11   10   12    8                                                  
CONECT   12   11   13                                                       
CONECT   13   12    5   17                                                  
CONECT   14   19   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   17   15   10                                                  
CONECT   17   16   18   13                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14    1                                                  
CONECT   20   21   25    9                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   14                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   27   31    1                                                  
CONECT   27   26   28    2                                                  
CONECT   28   27   29    4                                                  
CONECT   29   28   30    7                                                  
CONECT   30   29   31    3                                                  
CONECT   31   26   30                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0240551
HETATM    1  O1  UNL     1       4.075   3.225   0.713  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.878   2.505   0.801  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.064   1.235   1.588  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.980   0.454   1.742  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.559  -0.410   0.793  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.359  -0.037   0.236  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.886  -0.557   0.217  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.142  -1.743   0.883  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.411  -2.267   0.860  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.713  -3.427   1.497  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.792  -4.157   2.201  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.012  -3.912   1.442  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.991  -3.241   0.757  1.00  0.00           C  
HETATM   14  O5  UNL     1      -6.300  -3.742   0.710  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.668  -2.074   0.123  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.384  -1.557   0.153  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.087  -0.457  -0.447  1.00  0.00           O1+
HETATM   18  C12 UNL     1      -1.883   0.109  -0.469  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.715   1.360  -1.199  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.847   1.889  -1.831  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.802   3.064  -2.548  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.623   3.761  -2.663  1.00  0.00           C  
HETATM   23  O7  UNL     1      -1.582   4.951  -3.390  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.510   3.271  -2.061  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.577   2.088  -1.345  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.638  -0.721  -0.198  1.00  0.00           C  
HETATM   27  O8  UNL     1       2.444  -1.958  -0.822  1.00  0.00           O  
HETATM   28  C20 UNL     1       3.945  -0.851   0.554  1.00  0.00           C  
HETATM   29  O9  UNL     1       4.927  -1.381  -0.245  1.00  0.00           O  
HETATM   30  C21 UNL     1       4.297   0.526   1.094  1.00  0.00           C  
HETATM   31  O10 UNL     1       5.233   0.462   2.104  1.00  0.00           O  
HETATM   32  H1  UNL     1       4.531   3.121  -0.140  1.00  0.00           H  
HETATM   33  H2  UNL     1       2.557   2.322  -0.239  1.00  0.00           H  
HETATM   34  H3  UNL     1       2.090   3.160   1.246  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.327   1.605   2.639  1.00  0.00           H  
HETATM   36  H5  UNL     1       1.368  -1.395   1.338  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.350  -2.272   1.427  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.842  -3.937   2.326  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.284  -4.841   1.943  1.00  0.00           H  
HETATM   40  H9  UNL     1      -6.924  -3.436   1.446  1.00  0.00           H  
HETATM   41  H10 UNL     1      -5.429  -1.532  -0.422  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.802   1.388  -1.776  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.668   3.480  -3.038  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.412   5.308  -3.835  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.442   3.802  -2.134  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.330   1.746  -0.890  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.751   0.077  -0.937  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.782  -1.858  -1.748  1.00  0.00           H  
HETATM   49  H18 UNL     1       3.734  -1.481   1.453  1.00  0.00           H  
HETATM   50  H19 UNL     1       4.919  -2.377  -0.117  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.725   1.113   0.261  1.00  0.00           H  
HETATM   52  H21 UNL     1       5.681  -0.401   2.186  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

HMDB0240551
     RDKit          3D
Pelargonidin 3-glucoside
 52 55  0  0  0  0  0  0  0  0999 V2000
    4.0749    3.2251    0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    2.5048    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    1.2346    1.5877 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9800    0.4542    1.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -0.4097    0.7934 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3592   -0.0371    0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864   -0.5570    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425   -1.7434    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -2.2665    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -3.4271    1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -4.1570    2.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -3.9118    1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -3.2406    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3005   -3.7421    0.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -2.0744    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -1.5569    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -0.4572   -0.4474 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.8834    0.1088   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    1.3603   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469    1.8887   -1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    3.0645   -2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    3.7615   -2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    4.9510   -3.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    3.2713   -2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    2.0877   -1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.7212   -0.1982 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4442   -1.9584   -0.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452   -0.8505    0.5540 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9269   -1.3813   -0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    0.5263    1.0944 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2328    0.4623    2.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314    3.1215   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    2.3218   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901    3.1600    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    1.6052    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -1.3951    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -2.2716    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -3.9375    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -4.8411    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244   -3.4364    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291   -1.5320   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017    1.3879   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    3.4797   -3.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116    5.3078   -3.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    3.8024   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    1.7462   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507    0.0767   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -1.8575   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336   -1.4809    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194   -2.3773   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    1.1126    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -0.4010    2.1857 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  1
  5 36  1  1
  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  6
 27 48  1  0
 28 49  1  1
 29 50  1  0
 30 51  1  6
 31 52  1  0
M  CHG  1  17   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride	ChEBI
3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium chloride	ChEBI
Callistephin	ChEBI
Pelargonidin 3-O-glucoside	ChEBI
Pelargonidin-3-glucopyranoside	ChEBI
Pelargonidin-3-glucoside	ChEBI
Pelargonidin 3-O-beta-D-glucoside	Kegg
3-(b-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride	Generator
3-(Β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride	Generator
3-(b-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium chloride	Generator
3-(Β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium chloride	Generator
Pelargonidin 3-O-b-D-glucoside	Generator
Pelargonidin 3-O-β-D-glucoside	Generator
3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium	HMDB
3-(Β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium	HMDB
Pelargonidin 3-O-beta-glucopyranoside	HMDB
Pelargonidin 3-O-β-glucopyranoside	HMDB
Pelargonidin-3-glu	HMDB
Pelargonidin 3-glucoside	ChEBI

Chemical Formula

C₂₁H₂₁O₁₀

Average Molecular Weight

433.388

Monoisotopic Molecular Weight

433.112923296

IUPAC Name

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

Traditional Name

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

CAS Registry Number

47684-27-5

SMILES

OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

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/t16-,17-,18+,19-,21-/m1/s1

InChI Key

ABVCUBUIXWJYSE-GQUPQBGVSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavanones

Alternative Parents

Substituents

Hydroxyflavonoid
Flavanone
7-hydroxyflavonoid
4'-hydroxyflavonoid
Chromone
Arylsulfate
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	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	10	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	42.06 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]+	190.987	30932474
DeepCCS	[M-H]-	188.592	30932474
DeepCCS	[M-2H]-	221.876	30932474
DeepCCS	[M+Na]+	196.9	30932474
AllCCS	[M+H]+	200.8	32859911
AllCCS	[M+H-H2O]+	198.3	32859911
AllCCS	[M+NH4]+	203.1	32859911
AllCCS	[M+Na]+	203.8	32859911
AllCCS	[M-H]-	198.5	32859911
AllCCS	[M+Na-2H]-	198.7	32859911
AllCCS	[M+HCOO]-	199.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pelargonidin 3-glucoside	OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6031.4	Standard polar	33892256
Pelargonidin 3-glucoside	OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4405.9	Standard non polar	33892256
Pelargonidin 3-glucoside	OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4337.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pelargonidin 3-glucoside,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4098.5	Semi standard non polar	33892256
Pelargonidin 3-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	4127.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4176.1	Semi standard non polar	33892256
Pelargonidin 3-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1	4159.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	4135.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,1TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@H]1O	4112.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,1TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O	4117.3	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	3978.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	3996.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	4025.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4006.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4004.1	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4034.1	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1	3998.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	4002.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	3999.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	4033.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #19	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)O[C@@H]1CO	3999.3	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	3994.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #20	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@H]1O	4030.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #21	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	4008.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4003.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4022.3	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4003.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4012.5	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4009.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1	4013.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	4003.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@@H]1O	3831.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3913.1	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3882.1	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3911.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3940.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3960.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3940.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #16	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	3839.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	3818.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #18	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	3845.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1	3888.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@@H]1O	3843.3	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	3847.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	3831.1	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	3853.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	3883.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	3883.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	3896.5	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	3886.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	3887.3	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	3851.5	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	3901.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3888.1	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	3832.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	3859.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	3907.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	3905.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	3922.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #35	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@H]1O[Si](C)(C)C	3962.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3861.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3892.5	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@@H]1O	3845.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3892.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3856.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3891.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@@H]1O	3807.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3821.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3800.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3770.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3813.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3822.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3843.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #16	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3832.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3852.1	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3876.1	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3859.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3765.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #20	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3953.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #21	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	3762.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #22	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	3758.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	3817.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #24	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	3767.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	3799.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	3816.3	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	3783.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	3784.1	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	3785.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3735.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	3851.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	3863.5	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	3804.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	3803.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	3806.5	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	3885.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3774.1	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3781.3	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3754.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3795.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3813.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3840.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3777.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,5TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3824.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,5TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3783.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,5TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3799.3	Semi standard non polar	33892256
Pelargonidin 3-glucoside,5TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3798.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,5TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3838.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,5TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3870.5	Semi standard non polar	33892256
Pelargonidin 3-glucoside,5TMS,isomer #16	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	3762.5	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	3804.5	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	3792.5	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	3791.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3764.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	3808.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,5TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	3825.1	Semi standard non polar	33892256
Pelargonidin 3-glucoside,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3783.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3737.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3749.5	Semi standard non polar	33892256
Pelargonidin 3-glucoside,5TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3758.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,5TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3768.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,5TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3783.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,5TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3779.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3778.5	Semi standard non polar	33892256
Pelargonidin 3-glucoside,6TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3783.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,6TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3791.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,6TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3770.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,6TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3818.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,6TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3832.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	3813.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4381.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	4405.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4430.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1	4411.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	4403.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@H]1O	4383.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O	4387.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4483.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C12	4492.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	4507.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4506.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4511.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4526.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1	4509.3	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1	4496.3	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	4498.3	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	4520.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)O[C@@H]1CO	4516.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4503.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@H]1O	4530.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4501.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4501.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4523.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4495.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4506.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4511.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1	4491.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C12	4491.1	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@@H]1O	4591.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4576.5	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4547.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4567.1	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4554.5	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4587.3	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4560.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4611.3	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4594.3	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4609.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1	4682.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@@H]1O	4583.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1	4592.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	4584.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	4599.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C12	4532.5	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	4545.3	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	4558.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4555.1	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4567.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1	4622.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4579.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4547.1	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	4611.5	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	4626.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	4557.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	4574.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	4585.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	4572.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4521.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4537.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@@H]1O	4613.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4574.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4545.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4566.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@@H]1O	4770.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4618.3	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4704.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4686.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4704.3	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4637.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4657.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4644.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4651.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4670.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4655.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4684.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4679.5	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4674.0	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4673.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1	4789.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4682.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	4780.4	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	4785.6	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	4666.1	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	4670.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	4676.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4672.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	4621.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C=C3)=[O+]C2=C1	4643.1	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	4691.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	4695.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,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=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	4704.8	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	4653.5	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4687.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4678.7	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4663.1	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4678.2	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4613.9	Semi standard non polar	33892256
Pelargonidin 3-glucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4635.0	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-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-glucoside 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside LC-ESI-QTOF 30V, positive-QTOF	splash10-00di-0090000000-8c4c8cb400c69dc5402f	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside LC-ESI-QTOF 32V, positive-QTOF	splash10-00di-0090100000-0bdf5ac7e7a90ec92dbc	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside LC-ESI-QTOF 32V, positive-QTOF	splash10-00di-0090100000-bac3e73111b9504ef070	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside LC-ESI-QTOF 10V, positive-QTOF	splash10-00di-0090200000-e3619fa9e4dc0e0e2189	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside LC-ESI-QTOF 30V, positive-QTOF	splash10-00di-0090000000-f4cc1241c2b149391f35	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside LC-ESI-QTOF 50V, positive-QTOF	splash10-00di-0590000000-fc9c2a1e64d858840e09	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside LC-ESI-QTOF 32V, negative-QTOF	splash10-014i-0290200000-e03b57d8b34b084fddf3	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside LC-ESI-QTOF 30V, negative-QTOF	splash10-014i-0290000000-fd9fe1e8d736e15b51f5	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside LC-ESI-QTOF 32V, negative-QTOF	splash10-014i-0190100000-8f8974a5ba5a286e6aa2	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside QTOF 4V, positive-QTOF	splash10-001i-0020900000-3c089ef6816df553bb0b	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside QTOF 5V, positive-QTOF	splash10-001i-0030900000-a09a2f2df69a0f02c9f8	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside QTOF 7V, positive-QTOF	splash10-0089-0050900000-57f694607d80fe25f4c2	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside QTOF 10V, positive-QTOF	splash10-00e9-0090400000-1d3899b32c1bbce01481	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside QTOF 15V, positive-QTOF	splash10-00di-0090000000-2f0ad7488f7b51cdf07e	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside QTOF 17V, positive-QTOF	splash10-00di-0090000000-7245a9d5b27c2375ec8a	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside QTOF 20V, positive-QTOF	splash10-00di-0090000000-ae2d276f9bf988b2c295	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside QTOF 23V, positive-QTOF	splash10-00di-0090000000-4adbfb04d499f904a408	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside QTOF 25V, positive-QTOF	splash10-00di-0090000000-4310fa4f41ee10c49bdc	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside QTOF 27V, positive-QTOF	splash10-00di-0090000000-e5141ed51da558186d0b	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside QTOF 30V, positive-QTOF	splash10-00di-0090000000-21adaaa6ae277c2666a3	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside QTOF 33V, positive-QTOF	splash10-00di-0090000000-a399659b6faa31f95867	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside QTOF 35V, positive-QTOF	splash10-00di-0090000000-f7915fa355bd4a22a773	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside QTOF 40V, positive-QTOF	splash10-00di-0090000000-8a0f321e912cf537cf7c	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside QTOF 45V, positive-QTOF	splash10-00di-0090000000-3ab39f5d138ff24ae020	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pelargonidin 3-glucoside n/a 30V, positive-QTOF	splash10-00di-0090000000-53d43948c6c87f6fa033	2020-07-22	HMDB team, MONA	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

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

Not Available

KNApSAcK ID

C00006630

Chemspider ID

391782

KEGG Compound ID

C12137

BioCyc ID

PELARGONIDIN-3-GLUCOSIDE-CMPD

BiGG ID

Not Available

Wikipedia Link

Callistephin

METLIN ID

Not Available

PubChem Compound

443648

PDB ID

Not Available

ChEBI ID

31967

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1701591

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Pelargonidin 3-glucoside (HMDB0240551)

MOL for HMDB0240551 (Pelargonidin 3-glucoside)

3D MOL for HMDB0240551 (Pelargonidin 3-glucoside)

3D SDF for HMDB0240551 (Pelargonidin 3-glucoside)

3D-SDF for HMDB0240551 (Pelargonidin 3-glucoside)

PDB for HMDB0240551 (Pelargonidin 3-glucoside)

3D PDB for HMDB0240551 (Pelargonidin 3-glucoside)

SMILES for HMDB0240551 (Pelargonidin 3-glucoside)

INCHI for HMDB0240551 (Pelargonidin 3-glucoside)

Structure for HMDB0240551 (Pelargonidin 3-glucoside)

3D Structure for HMDB0240551 (Pelargonidin 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra