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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:22:08 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038085

Secondary Accession Numbers

HMDB38085

Metabolite Identification

Common Name

Pelargonidin 3-rhamnoside

Description

Pelargonidin 3-rhamnoside 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-rhamnoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, pelargonidin 3-rhamnoside has been detected, but not quantified in, fruits and herbs and spices. This could make pelargonidin 3-rhamnoside a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061310132D          

 30 33  0  0  0  0            999 V2000
    2.8579    2.4750    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
    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
    3.5724    2.0625    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
    4.2868    2.4750    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
    5.0013    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
    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
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 14  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  9  1  0  0  0  0
 28 21  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  2  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
M  CHG  1  29   1
M  END

HMDB0038085
     RDKit          3D
Pelargonidin 3-rhamnoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.6818    1.0512   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    0.6910   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    0.4323   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    0.0198    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -0.2725   -0.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    0.2139    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    1.1088    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    1.5976    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    2.4813    2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    2.9000    3.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    2.9444    2.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008    2.5411    2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9813    3.0009    2.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    1.6670    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    1.1965    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    0.3759   -0.2199 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.8758   -0.1383   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -1.0564   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283   -1.6724   -2.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -2.5514   -3.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -2.8018   -3.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -3.6662   -5.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357   -2.1941   -3.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517   -1.3416   -2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.3134    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -1.5876    1.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -0.9843    1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    0.0105    2.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240   -0.5365    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047   -0.2811    0.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939    1.4765   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001    0.1502   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    1.8161   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789    1.5073    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    0.7076    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    1.4214    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    2.6779    3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404    3.6344    3.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3652    3.8534    2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355    1.3273    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -1.4994   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -3.0062   -3.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -4.6494   -4.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219   -2.3943   -3.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244   -0.8521   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -2.0989    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535   -2.5258    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247   -1.8833    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -0.2905    3.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -1.3298   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    0.1230    1.6882 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  2  1  0
 17  6  1  0
 24 18  1  0
 15  8  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  7 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 19 41  1  0
 20 42  1  0
 22 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
M  CHG  1  16   1
M  END


  Mrv0541 05061310132D          

 30 33  0  0  0  0            999 V2000
    2.8579    2.4750    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
    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
    3.5724    2.0625    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
    4.2868    2.4750    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
    5.0013    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
    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
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 14  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  9  1  0  0  0  0
 28 21  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  2  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
M  CHG  1  29   1
M  END
> <DATABASE_ID>
HMDB0038085

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(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/C21H20O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-9,17-19,21,25-27H,1H3,(H2-,22,23,24)/p+1

> <INCHI_KEY>
RFOBAKWGJRIIMU-UHFFFAOYSA-O

> <FORMULA>
C21H21O9

> <MOLECULAR_WEIGHT>
417.386

> <EXACT_MASS>
417.11855727

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.12496033853658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.7570000000000001

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.535854276568026

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.396818921525266

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122004239460104

> <JCHEM_POLAR_SURFACE_AREA>
152.98

> <JCHEM_REFRACTIVITY>
112.73289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038085
     RDKit          3D
Pelargonidin 3-rhamnoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.6818    1.0512   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    0.6910   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    0.4323   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    0.0198    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -0.2725   -0.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    0.2139    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    1.1088    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    1.5976    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    2.4813    2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    2.9000    3.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    2.9444    2.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008    2.5411    2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9813    3.0009    2.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    1.6670    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    1.1965    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    0.3759   -0.2199 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.8758   -0.1383   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -1.0564   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283   -1.6724   -2.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -2.5514   -3.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -2.8018   -3.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -3.6662   -5.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357   -2.1941   -3.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517   -1.3416   -2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.3134    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -1.5876    1.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -0.9843    1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    0.0105    2.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240   -0.5365    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047   -0.2811    0.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939    1.4765   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001    0.1502   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    1.8161   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789    1.5073    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    0.7076    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    1.4214    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    2.6779    3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404    3.6344    3.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3652    3.8534    2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355    1.3273    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -1.4994   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -3.0062   -3.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -4.6494   -4.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219   -2.3943   -3.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244   -0.8521   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -2.0989    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535   -2.5258    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247   -1.8833    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -0.2905    3.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -1.3298   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    0.1230    1.6882 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  2  1  0
 17  6  1  0
 24 18  1  0
 15  8  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  7 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 19 41  1  0
 20 42  1  0
 22 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
M  CHG  1  16   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       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   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       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   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      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668   2.310   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
CONECT    1    9                                                            
CONECT    2    4   10                                                       
CONECT    3    5   10                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6   12   14                                                       
CONECT    7   12   15                                                       
CONECT    8   13   16                                                       
CONECT    9    1   17   28                                                  
CONECT   10    2    3   20                                                  
CONECT   11    4    5   22                                                  
CONECT   12    6    7   23                                                  
CONECT   13    8   14   15                                                  
CONECT   14    6   13   24                                                  
CONECT   15    7   13   29                                                  
CONECT   16    8   20   30                                                  
CONECT   17    9   18   25                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   21   27                                                  
CONECT   20   10   16   29                                                  
CONECT   21   19   28   30                                                  
CONECT   22   11                                                            
CONECT   23   12                                                            
CONECT   24   14                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28    9   21                                                       
CONECT   29   15   20                                                       
CONECT   30   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0038085
HETATM    1  C1  UNL     1       4.682   1.051  -1.441  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.815   0.691  -0.255  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.547   0.432  -0.725  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.670   0.020   0.283  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.464  -0.273  -0.319  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.749   0.214   0.038  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.872   1.109   1.119  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.111   1.598   1.474  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.315   2.481   2.525  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.237   2.900   3.258  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.603   2.944   2.839  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.701   2.541   2.121  1.00  0.00           C  
HETATM   13  O4  UNL     1      -5.981   3.001   2.432  1.00  0.00           O  
HETATM   14  C10 UNL     1      -4.499   1.667   1.082  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.215   1.197   0.758  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.037   0.376  -0.220  1.00  0.00           O1+
HETATM   17  C12 UNL     1      -1.876  -0.138  -0.622  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.909  -1.056  -1.763  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.828  -1.672  -2.307  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.890  -2.551  -3.405  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.114  -2.802  -3.960  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.245  -3.666  -5.054  1.00  0.00           O  
HETATM   23  C17 UNL     1      -3.236  -2.194  -3.434  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.152  -1.342  -2.364  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.173  -1.313   0.885  1.00  0.00           C  
HETATM   26  O7  UNL     1       1.293  -1.588   1.936  1.00  0.00           O  
HETATM   27  C20 UNL     1       3.510  -0.984   1.517  1.00  0.00           C  
HETATM   28  O8  UNL     1       3.297   0.011   2.443  1.00  0.00           O  
HETATM   29  C21 UNL     1       4.424  -0.536   0.386  1.00  0.00           C  
HETATM   30  O9  UNL     1       5.705  -0.281   0.803  1.00  0.00           O  
HETATM   31  H1  UNL     1       4.094   1.477  -2.280  1.00  0.00           H  
HETATM   32  H2  UNL     1       5.200   0.150  -1.860  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.446   1.816  -1.178  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.879   1.507   0.464  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.660   0.708   1.131  1.00  0.00           H  
HETATM   36  H6  UNL     1      -0.018   1.421   1.676  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.282   2.678   3.175  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.740   3.634   3.664  1.00  0.00           H  
HETATM   39  H9  UNL     1      -6.365   3.853   2.005  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.335   1.327   0.495  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.146  -1.499  -1.898  1.00  0.00           H  
HETATM   42  H12 UNL     1       0.015  -3.006  -3.785  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.401  -4.649  -4.838  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.222  -2.394  -3.879  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.024  -0.852  -1.935  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.221  -2.099   0.133  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.254  -2.526   2.177  1.00  0.00           H  
HETATM   48  H18 UNL     1       3.925  -1.883   2.015  1.00  0.00           H  
HETATM   49  H19 UNL     1       3.336  -0.290   3.377  1.00  0.00           H  
HETATM   50  H20 UNL     1       4.428  -1.330  -0.376  1.00  0.00           H  
HETATM   51  H21 UNL     1       5.774   0.123   1.688  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   29   34
CONECT    3    4
CONECT    4    5   25   35
CONECT    5    6
CONECT    6    7    7   17
CONECT    7    8   36
CONECT    8    9    9   15
CONECT    9   10   11
CONECT   10   37
CONECT   11   12   12   38
CONECT   12   13   14
CONECT   13   39
CONECT   14   15   15   40
CONECT   15   16
CONECT   16   17   17
CONECT   17   18
CONECT   18   19   19   24
CONECT   19   20   41
CONECT   20   21   21   42
CONECT   21   22   23
CONECT   22   43
CONECT   23   24   24   44
CONECT   24   45
CONECT   25   26   27   46
CONECT   26   47
CONECT   27   28   29   48
CONECT   28   49
CONECT   29   30   50
CONECT   30   51
END

HMDB0038085
     RDKit          3D
Pelargonidin 3-rhamnoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.6818    1.0512   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    0.6910   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    0.4323   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    0.0198    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -0.2725   -0.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    0.2139    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    1.1088    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    1.5976    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    2.4813    2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    2.9000    3.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    2.9444    2.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008    2.5411    2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9813    3.0009    2.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    1.6670    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    1.1965    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    0.3759   -0.2199 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.8758   -0.1383   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -1.0564   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283   -1.6724   -2.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -2.5514   -3.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -2.8018   -3.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -3.6662   -5.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357   -2.1941   -3.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517   -1.3416   -2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.3134    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -1.5876    1.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -0.9843    1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    0.0105    2.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240   -0.5365    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047   -0.2811    0.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939    1.4765   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001    0.1502   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    1.8161   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789    1.5073    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    0.7076    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    1.4214    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    2.6779    3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404    3.6344    3.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3652    3.8534    2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355    1.3273    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -1.4994   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -3.0062   -3.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -4.6494   -4.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219   -2.3943   -3.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244   -0.8521   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -2.0989    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535   -2.5258    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247   -1.8833    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -0.2905    3.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -1.3298   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    0.1230    1.6882 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  2  1  0
 17  6  1  0
 24 18  1  0
 15  8  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  7 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 19 41  1  0
 20 42  1  0
 22 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
M  CHG  1  16   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(2-(Diethylamino)acetamido)-3-methyl-isothiazole	HMDB
5-(2-(Diethylamino)acetamido)-3-methylisothiazole	HMDB

Chemical Formula

C₂₁H₂₁O₉

Average Molecular Weight

417.386

Monoisotopic Molecular Weight

417.11855727

IUPAC Name

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

Traditional Name

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

CAS Registry Number

56190-03-5

SMILES

CC1OC(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/C21H20O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-9,17-19,21,25-27H,1H3,(H2-,22,23,24)/p+1

InChI Key

RFOBAKWGJRIIMU-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
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-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
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038085)
Cytoplasm (HMDB: HMDB0038085)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038085)

Source

Exogenous

Food

Food (HMDB: HMDB0038085)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038085)

Not Available

Nutrient (HMDB: HMDB0038085)

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	0.3 g/L	ALOGPS
logP	1.94	ALOGPS
logP	1.76	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	152.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	112.73 m³·mol⁻¹	ChemAxon
Polarizability	41.12 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]+	191.258	30932474
DeepCCS	[M-H]-	188.863	30932474
DeepCCS	[M-2H]-	222.067	30932474
DeepCCS	[M+Na]+	197.171	30932474
AllCCS	[M+H]+	198.6	32859911
AllCCS	[M+H-H2O]+	195.9	32859911
AllCCS	[M+NH4]+	201.0	32859911
AllCCS	[M+Na]+	201.7	32859911
AllCCS	[M-H]-	197.5	32859911
AllCCS	[M+Na-2H]-	197.6	32859911
AllCCS	[M+HCOO]-	197.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pelargonidin 3-rhamnoside	CC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	6294.2	Standard polar	33892256
Pelargonidin 3-rhamnoside	CC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4115.6	Standard non polar	33892256
Pelargonidin 3-rhamnoside	CC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4140.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pelargonidin 3-rhamnoside,1TMS,isomer #1	CC1OC(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	3994.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,1TMS,isomer #2	CC1OC(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	4017.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,1TMS,isomer #3	CC1OC(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	4008.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,1TMS,isomer #4	CC1OC(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	3964.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,1TMS,isomer #5	CC1OC(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	3965.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,1TMS,isomer #6	CC1OC(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	3974.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TMS,isomer #1	CC1OC(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	3949.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TMS,isomer #10	CC1OC(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	3939.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TMS,isomer #11	CC1OC(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	3905.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TMS,isomer #12	CC1OC(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	3944.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TMS,isomer #13	CC1OC(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	3942.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TMS,isomer #14	CC1OC(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	3947.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TMS,isomer #15	CC1OC(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	3934.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TMS,isomer #2	CC1OC(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	3954.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TMS,isomer #3	CC1OC(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	3915.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TMS,isomer #4	CC1OC(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	3896.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TMS,isomer #5	CC1OC(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	3922.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TMS,isomer #6	CC1OC(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	3939.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TMS,isomer #7	CC1OC(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	3925.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TMS,isomer #8	CC1OC(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	3907.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TMS,isomer #9	CC1OC(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	3932.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #1	CC1OC(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	3787.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #10	CC1OC(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	3806.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #11	CC1OC(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	3782.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #12	CC1OC(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	3726.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #13	CC1OC(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	3784.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #14	CC1OC(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	3808.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #15	CC1OC(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	3826.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #16	CC1OC(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	3814.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #17	CC1OC(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	3806.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #18	CC1OC(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	3826.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #19	CC1OC(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	3814.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #2	CC1OC(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	3776.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #20	CC1OC(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	3878.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #3	CC1OC(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	3734.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #4	CC1OC(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	3789.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #5	CC1OC(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	3789.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #6	CC1OC(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	3729.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #7	CC1OC(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	3790.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #8	CC1OC(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	3802.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TMS,isomer #9	CC1OC(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	3820.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TMS,isomer #1	CC1OC(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	3670.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TMS,isomer #10	CC1OC(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	3765.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TMS,isomer #11	CC1OC(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	3685.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TMS,isomer #12	CC1OC(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	3707.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TMS,isomer #13	CC1OC(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	3692.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TMS,isomer #14	CC1OC(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	3775.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TMS,isomer #15	CC1OC(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	3788.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TMS,isomer #2	CC1OC(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	3679.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TMS,isomer #3	CC1OC(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	3708.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TMS,isomer #4	CC1OC(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	3663.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TMS,isomer #5	CC1OC(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	3686.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TMS,isomer #6	CC1OC(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	3676.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TMS,isomer #7	CC1OC(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	3675.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TMS,isomer #8	CC1OC(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	3700.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TMS,isomer #9	CC1OC(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	3682.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,5TMS,isomer #1	CC1OC(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	3643.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,5TMS,isomer #2	CC1OC(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	3663.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,5TMS,isomer #3	CC1OC(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	3666.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,5TMS,isomer #4	CC1OC(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	3637.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,5TMS,isomer #5	CC1OC(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	3670.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,5TMS,isomer #6	CC1OC(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	3695.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,6TMS,isomer #1	CC1OC(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[Si](C)(C)C	3649.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,1TBDMS,isomer #1	CC1OC(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	4259.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,1TBDMS,isomer #2	CC1OC(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	4279.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,1TBDMS,isomer #3	CC1OC(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	4258.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,1TBDMS,isomer #4	CC1OC(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	4248.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,1TBDMS,isomer #5	CC1OC(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	4256.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,1TBDMS,isomer #6	CC1OC(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	4259.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TBDMS,isomer #1	CC1OC(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	4469.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TBDMS,isomer #10	CC1OC(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	4470.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TBDMS,isomer #11	CC1OC(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	4446.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TBDMS,isomer #12	CC1OC(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	4475.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TBDMS,isomer #13	CC1OC(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	4478.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TBDMS,isomer #14	CC1OC(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	4496.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TBDMS,isomer #15	CC1OC(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	4493.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TBDMS,isomer #2	CC1OC(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	4462.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TBDMS,isomer #3	CC1OC(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	4458.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TBDMS,isomer #4	CC1OC(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	4445.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TBDMS,isomer #5	CC1OC(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	4467.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TBDMS,isomer #6	CC1OC(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	4476.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TBDMS,isomer #7	CC1OC(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	4478.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TBDMS,isomer #8	CC1OC(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	4469.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,2TBDMS,isomer #9	CC1OC(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	4491.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #1	CC1OC(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	4547.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #10	CC1OC(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	4518.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #11	CC1OC(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	4504.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #12	CC1OC(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	4487.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #13	CC1OC(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	4535.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #14	CC1OC(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	4523.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #15	CC1OC(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	4541.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #16	CC1OC(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	4533.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #17	CC1OC(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	4522.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #18	CC1OC(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	4539.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #19	CC1OC(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	4531.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #2	CC1OC(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	4480.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #20	CC1OC(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	4589.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #3	CC1OC(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	4468.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #4	CC1OC(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	4521.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #5	CC1OC(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	4509.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #6	CC1OC(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	4484.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #7	CC1OC(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	4533.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #8	CC1OC(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	4508.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,3TBDMS,isomer #9	CC1OC(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	4524.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TBDMS,isomer #1	CC1OC(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[Si](C)(C)C(C)(C)C)C(O)C1O	4579.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TBDMS,isomer #10	CC1OC(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[Si](C)(C)C(C)(C)C	4575.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TBDMS,isomer #11	CC1OC(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[Si](C)(C)C(C)(C)C)C1O	4576.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TBDMS,isomer #12	CC1OC(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[Si](C)(C)C(C)(C)C	4577.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TBDMS,isomer #13	CC1OC(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[Si](C)(C)C(C)(C)C	4579.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TBDMS,isomer #14	CC1OC(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[Si](C)(C)C(C)(C)C	4584.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TBDMS,isomer #15	CC1OC(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[Si](C)(C)C(C)(C)C	4619.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TBDMS,isomer #2	CC1OC(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[Si](C)(C)C(C)(C)C)C1O	4610.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TBDMS,isomer #3	CC1OC(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[Si](C)(C)C(C)(C)C	4625.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TBDMS,isomer #4	CC1OC(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[Si](C)(C)C(C)(C)C)C1O	4529.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TBDMS,isomer #5	CC1OC(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[Si](C)(C)C(C)(C)C	4527.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TBDMS,isomer #6	CC1OC(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[Si](C)(C)C(C)(C)C	4531.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TBDMS,isomer #7	CC1OC(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[Si](C)(C)C(C)(C)C)C1O	4572.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TBDMS,isomer #8	CC1OC(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[Si](C)(C)C(C)(C)C	4574.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside,4TBDMS,isomer #9	CC1OC(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[Si](C)(C)C(C)(C)C	4570.1	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-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-052n-9204000000-b47d7345df8c786c5181	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside GC-MS (3 TMS) - 70eV, Positive	splash10-014i-9200016000-9b9adffbd6d5e1435e75	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 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-rhamnoside 10V, Positive-QTOF	splash10-014i-0100900000-e7157e83f8b69e0171ec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rhamnoside 20V, Positive-QTOF	splash10-014j-0611900000-5af7bbdfb1d0c84dc34d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rhamnoside 40V, Positive-QTOF	splash10-000j-9610000000-0e9c9b151dc9f15ae294	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rhamnoside 10V, Negative-QTOF	splash10-014i-2200900000-9da5d7b42829697330d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rhamnoside 20V, Negative-QTOF	splash10-014i-6600900000-5916e78ff67878591410	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rhamnoside 40V, Negative-QTOF	splash10-0a4l-9200000000-5c0662b1eef699b4495e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rhamnoside 10V, Positive-QTOF	splash10-00xr-0092600000-4ee9b99dc0ee317155b1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rhamnoside 20V, Positive-QTOF	splash10-00di-0191100000-393e5f847a1ea63d72aa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rhamnoside 40V, Positive-QTOF	splash10-00di-2290000000-b78a45dd545697552bf2	2021-09-24	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

FDB017298

KNApSAcK ID

C00006631

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14630624

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Pelargonidin 3-rhamnoside (HMDB0038085)

MOL for HMDB0038085 (Pelargonidin 3-rhamnoside)

3D MOL for HMDB0038085 (Pelargonidin 3-rhamnoside)

3D SDF for HMDB0038085 (Pelargonidin 3-rhamnoside)

3D-SDF for HMDB0038085 (Pelargonidin 3-rhamnoside)

PDB for HMDB0038085 (Pelargonidin 3-rhamnoside)

3D PDB for HMDB0038085 (Pelargonidin 3-rhamnoside)

SMILES for HMDB0038085 (Pelargonidin 3-rhamnoside)

INCHI for HMDB0038085 (Pelargonidin 3-rhamnoside)

Structure for HMDB0038085 (Pelargonidin 3-rhamnoside)

3D Structure for HMDB0038085 (Pelargonidin 3-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra