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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:14:35 UTC

Update Date

2022-03-07 02:55:35 UTC

HMDB ID

HMDB0037972

Secondary Accession Numbers

HMDB37972

Metabolite Identification

Common Name

Cyanidin 3-arabinoside

Description

Cyanidin 3-arabinoside 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. Cyanidin 3-arabinoside is found, on average, in the highest concentration within a few different foods, such as black chokeberries (Photinia melanocarpa), bilberries (Vaccinium myrtillus), and lingonberries (Vaccinium vitis-idaea) and in a lower concentration in highbush blueberries (Vaccinium corymbosum), lowbush blueberries (Vaccinium angustifolium), and american cranberries (Vaccinium macrocarpon). Cyanidin 3-arabinoside has also been detected, but not quantified in, several different foods, such as black elderberries (Sambucus nigra), canada blueberries (Vaccinium myrtilloides), tartary buckwheats (Fagopyrum tataricum), annual wild rice (Zizania aquatica), and gooseberries (Ribes uva-crispa). This could make cyanidin 3-arabinoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Cyanidin 3-arabinoside.

Structure

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

  Mrv0541 02241211412D          

 30 33  0  0  0  0            999 V2000
   -1.7861   -1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0863    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3575    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    2.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -2.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -2.6832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1106   -2.4283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1106   -1.6033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3260   -1.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0711   -0.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -1.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -2.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -4.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 26  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  6  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 22 29  1  6  0  0  0
 29 30  1  0  0  0  0
M  CHG  1  11   1
M  END

HMDB0037972
     RDKit          3D
Cyanidin 3-arabinoside
 49 52  0  0  0  0  0  0  0  0999 V2000
    5.3559   -2.1278    0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067   -1.1760   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927   -0.1402   -0.2115 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8753   -0.7011    0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    0.2565   -0.2764 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6704   -0.1094   -0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -0.4799   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870   -1.7572   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -2.2262   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -3.4659   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -4.2468   -1.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -3.8989   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383   -3.1302   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338   -3.6158   -0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -1.9181    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -1.4391   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -0.3041    0.4782 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.5862    0.2476    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    1.5512    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    1.9492    2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    3.1720    2.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864    4.0826    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    5.3598    2.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957    3.7359    1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    4.6496    1.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    2.4719    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    0.4706   -1.7259 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3746   -0.7781   -2.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651    0.8108   -1.3654 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9385    2.1124   -0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585   -3.0449   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262   -1.7458   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430   -0.6998   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    0.3988    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    1.1906    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712   -2.3147   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -4.0236   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087   -4.8683   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2929   -4.1674    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878   -1.3345    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345    1.2311    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370    3.4559    3.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733    5.6342    3.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    5.5461    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    2.3033    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    1.2562   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208   -0.9682   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    0.6171   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    2.1786    0.0398 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  1  0
 24 26  2  0
  5 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  3  1  0
 18  7  1  0
 26 19  1  0
 16  9  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  1
  5 35  1  1
  8 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  6
 28 47  1  0
 29 48  1  6
 30 49  1  0
M  CHG  1  17   1
M  END

  Mrv0541 02241211412D          

 30 33  0  0  0  0            999 V2000
   -1.7861   -1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0863    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3575    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    2.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -2.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -2.6832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1106   -2.4283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1106   -1.6033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3260   -1.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0711   -0.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -1.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -2.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -4.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 26  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  6  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 22 29  1  6  0  0  0
 29 30  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
HMDB0037972

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-7-16-17(26)18(27)20(30-16)29-15-6-10-12(24)4-9(22)5-14(10)28-19(15)8-1-2-11(23)13(25)3-8/h1-6,16-18,20-21,26-27H,7H2,(H3-,22,23,24,25)/p+1/t16-,17-,18+,20-/m0/s1

> <INCHI_KEY>
SBBFXSBQYRSIPP-GNBUJSLZSA-O

> <FORMULA>
C20H19O10

> <MOLECULAR_WEIGHT>
419.3589

> <EXACT_MASS>
419.097821828

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
40.012050327796295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.0594999999999994

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457962066012986

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329710176589

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811524252368704

> <JCHEM_POLAR_SURFACE_AREA>
173.20999999999998

> <JCHEM_REFRACTIVITY>
110.29499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037972
     RDKit          3D
Cyanidin 3-arabinoside
 49 52  0  0  0  0  0  0  0  0999 V2000
    5.3559   -2.1278    0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067   -1.1760   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927   -0.1402   -0.2115 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8753   -0.7011    0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    0.2565   -0.2764 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6704   -0.1094   -0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -0.4799   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870   -1.7572   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -2.2262   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -3.4659   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -4.2468   -1.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -3.8989   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383   -3.1302   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338   -3.6158   -0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -1.9181    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -1.4391   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -0.3041    0.4782 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.5862    0.2476    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    1.5512    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    1.9492    2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    3.1720    2.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864    4.0826    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    5.3598    2.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957    3.7359    1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    4.6496    1.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    2.4719    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    0.4706   -1.7259 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3746   -0.7781   -2.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651    0.8108   -1.3654 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9385    2.1124   -0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585   -3.0449   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262   -1.7458   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430   -0.6998   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    0.3988    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    1.1906    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712   -2.3147   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -4.0236   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087   -4.8683   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2929   -4.1674    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878   -1.3345    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345    1.2311    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370    3.4559    3.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733    5.6342    3.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    5.5461    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    2.3033    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    1.2562   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208   -0.9682   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    0.6171   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    2.1786    0.0398 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  1  0
 24 26  2  0
  5 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  3  1  0
 18  7  1  0
 26 19  1  0
 16  9  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  1
  5 35  1  1
  8 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  6
 28 47  1  0
 29 48  1  6
 30 49  1  0
M  CHG  1  17   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -3.334  -2.592   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.334  -1.052   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.669  -0.282   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.669   1.258   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.334   2.028   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.002   1.258   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.002  -0.282   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.667  -1.052   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.667  -0.282   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.001   2.028   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.667   2.028   0.000  0.00  0.00           O+1
HETATM   12  C   UNK     0       0.667   1.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.999   2.028   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.999   3.568   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.334   4.338   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.334   5.878   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.334   1.258   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.669   2.028   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.669   3.568   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.001   4.338   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.570  -3.763   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.475  -5.009   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.940  -4.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.940  -2.993   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.475  -2.517   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.999  -1.052   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.186  -2.088   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.186  -5.438   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.999  -6.473   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.030  -7.618   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   26   12                                                  
CONECT   10    4                                                            
CONECT   11    6   12                                                       
CONECT   12    9   11   13                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19                                                       
CONECT   19   15   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22   25                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   21   26                                                  
CONECT   26    9   25                                                       
CONECT   27   24                                                            
CONECT   28   23                                                            
CONECT   29   22   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0037972
HETATM    1  O1  UNL     1       5.356  -2.128   0.313  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.107  -1.176  -0.678  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.093  -0.140  -0.211  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.875  -0.701   0.118  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.902   0.256  -0.276  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.670  -0.109  -0.194  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.577  -0.480  -0.111  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.887  -1.757  -0.674  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.155  -2.226  -0.621  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.453  -3.466  -1.167  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.520  -4.247  -1.765  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.769  -3.899  -1.083  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.738  -3.130  -0.483  1.00  0.00           C  
HETATM   14  O5  UNL     1      -6.034  -3.616  -0.429  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.407  -1.918   0.042  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.117  -1.439  -0.014  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.811  -0.304   0.478  1.00  0.00           O1+
HETATM   18  C12 UNL     1      -1.586   0.248   0.474  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.460   1.551   1.091  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.443   1.949   2.000  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.466   3.172   2.600  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.486   4.083   2.317  1.00  0.00           C  
HETATM   23  O7  UNL     1      -1.468   5.360   2.914  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.496   3.736   1.426  1.00  0.00           C  
HETATM   25  O8  UNL     1       0.503   4.650   1.131  1.00  0.00           O  
HETATM   26  C18 UNL     1      -0.506   2.472   0.830  1.00  0.00           C  
HETATM   27  C19 UNL     1       2.436   0.471  -1.726  1.00  0.00           C  
HETATM   28  O9  UNL     1       2.375  -0.778  -2.313  1.00  0.00           O  
HETATM   29  C20 UNL     1       3.865   0.811  -1.365  1.00  0.00           C  
HETATM   30  O10 UNL     1       3.938   2.112  -0.897  1.00  0.00           O  
HETATM   31  H1  UNL     1       5.458  -3.045  -0.046  1.00  0.00           H  
HETATM   32  H2  UNL     1       4.726  -1.746  -1.556  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.043  -0.700  -1.015  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.556   0.399   0.649  1.00  0.00           H  
HETATM   35  H5  UNL     1       2.258   1.191   0.237  1.00  0.00           H  
HETATM   36  H6  UNL     1      -0.071  -2.315  -1.135  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.575  -4.024  -1.870  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.009  -4.868  -1.509  1.00  0.00           H  
HETATM   39  H9  UNL     1      -6.293  -4.167   0.374  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.188  -1.335   0.508  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.234   1.231   2.238  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.237   3.456   3.300  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.173   5.634   3.561  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.497   5.546   1.562  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.266   2.303   0.126  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.887   1.256  -2.231  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.521  -0.968  -2.753  1.00  0.00           H  
HETATM   48  H18 UNL     1       4.561   0.617  -2.206  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.266   2.179   0.040  1.00  0.00           H  
CONECT    1    2   31
CONECT    2    3   32   33
CONECT    3    4   29   34
CONECT    4    5
CONECT    5    6   27   35
CONECT    6    7
CONECT    7    8    8   18
CONECT    8    9   36
CONECT    9   10   10   16
CONECT   10   11   12
CONECT   11   37
CONECT   12   13   13   38
CONECT   13   14   15
CONECT   14   39
CONECT   15   16   16   40
CONECT   16   17
CONECT   17   18   18
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   41
CONECT   21   22   22   42
CONECT   22   23   24
CONECT   23   43
CONECT   24   25   26   26
CONECT   25   44
CONECT   26   45
CONECT   27   28   29   46
CONECT   28   47
CONECT   29   30   48
CONECT   30   49
END

HMDB0037972
     RDKit          3D
Cyanidin 3-arabinoside
 49 52  0  0  0  0  0  0  0  0999 V2000
    5.3559   -2.1278    0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067   -1.1760   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927   -0.1402   -0.2115 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8753   -0.7011    0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    0.2565   -0.2764 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6704   -0.1094   -0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -0.4799   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870   -1.7572   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -2.2262   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -3.4659   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -4.2468   -1.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -3.8989   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383   -3.1302   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338   -3.6158   -0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -1.9181    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -1.4391   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -0.3041    0.4782 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.5862    0.2476    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    1.5512    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    1.9492    2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    3.1720    2.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864    4.0826    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    5.3598    2.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957    3.7359    1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    4.6496    1.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    2.4719    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    0.4706   -1.7259 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3746   -0.7781   -2.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651    0.8108   -1.3654 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9385    2.1124   -0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585   -3.0449   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262   -1.7458   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430   -0.6998   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    0.3988    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    1.1906    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712   -2.3147   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -4.0236   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087   -4.8683   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2929   -4.1674    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878   -1.3345    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345    1.2311    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370    3.4559    3.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733    5.6342    3.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    5.5461    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    2.3033    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    1.2562   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208   -0.9682   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    0.6171   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    2.1786    0.0398 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  1  0
 24 26  2  0
  5 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  3  1  0
 18  7  1  0
 26 19  1  0
 16  9  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  1
  5 35  1  1
  8 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  6
 28 47  1  0
 29 48  1  6
 30 49  1  0
M  CHG  1  17   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyanidin 3-b-L-arabinoside	HMDB
Cyanidin 3-O-arabinoside	HMDB

Chemical Formula

C₂₀H₁₉O₁₀

Average Molecular Weight

419.3589

Monoisotopic Molecular Weight

419.097821828

IUPAC Name

3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

Traditional Name

3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

CAS Registry Number

27214-72-8

SMILES

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

InChI Identifier

InChI=1S/C20H18O10/c21-7-16-17(26)18(27)20(30-16)29-15-6-10-12(24)4-9(22)5-14(10)28-19(15)8-1-2-11(23)13(25)3-8/h1-6,16-18,20-21,26-27H,7H2,(H3-,22,23,24,25)/p+1/t16-,17-,18+,20-/m0/s1

InChI Key

SBBFXSBQYRSIPP-GNBUJSLZSA-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
5-hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
Glycosyl compound
O-glycosyl compound
Benzopyran
Pentose monosaccharide
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 14705874)

Cellular substructure

Extracellular (HMDB: HMDB0037972)
Cytoplasm (HMDB: HMDB0037972)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037972)

Source

Exogenous

Exogenous (HMDB: HMDB0037972)

Food

Food (HMDB: HMDB0037972)

Fruit

Pome

Apple (FooDB: FOOD00105)
Pomes (FooDB: FOOD00856)

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Lingonberry (FooDB: FOOD00194)
Strawberry (FooDB: FOOD00083)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Red raspberry (FooDB: FOOD00162)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black chokeberry (FooDB: FOOD00136)
Lowbush blueberry (FooDB: FOOD00189)
Highbush blueberry (FooDB: FOOD00191)
Canada blueberry (FooDB: FOOD00211)
Summer grape (FooDB: FOOD00227)

Tropical fruit

Mango (FooDB: FOOD00106)

Drupe

Sweet cherry (FooDB: FOOD00145)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Not Available

Nutrient (HMDB: HMDB0037972)

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	0.41 g/L	ALOGPS
logP	1.45	ALOGPS
logP	1.06	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	173.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.3 m³·mol⁻¹	ChemAxon
Polarizability	40.01 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
DarkChem	[M+H]+	194.785	31661259
DarkChem	[M-H]-	190.133	31661259
DeepCCS	[M+H]+	189.562	30932474
DeepCCS	[M-H]-	187.166	30932474
DeepCCS	[M-2H]-	220.197	30932474
DeepCCS	[M+Na]+	195.474	30932474
AllCCS	[M+H]+	196.7	32859911
AllCCS	[M+H-H2O]+	194.1	32859911
AllCCS	[M+NH4]+	199.2	32859911
AllCCS	[M+Na]+	199.9	32859911
AllCCS	[M-H]-	195.3	32859911
AllCCS	[M+Na-2H]-	195.4	32859911
AllCCS	[M+HCOO]-	195.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-arabinoside	OC[C@@H]1O[C@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O	6226.2	Standard polar	33892256
Cyanidin 3-arabinoside	OC[C@@H]1O[C@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O	4213.2	Standard non polar	33892256
Cyanidin 3-arabinoside	OC[C@@H]1O[C@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O	4174.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O	4044.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4057.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)C=C12	4012.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,1TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)=CC=C1O	4008.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,1TMS,isomer #5	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]2O)C=C1O	4000.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,1TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]1OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4089.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@@H]1O	4088.4	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O	3913.6	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3871.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3885.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TMS,isomer #12	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]2O)C=C1O	3885.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)=CC=C1O	3891.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	3920.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	3931.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TMS,isomer #16	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	3915.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TMS,isomer #17	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	3933.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]2O)C=C1O[Si](C)(C)C	3895.4	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TMS,isomer #19	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]2O)C=C1O	3904.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O	3922.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TMS,isomer #20	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]2O[Si](C)(C)C)C=C1O	3923.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@@H]1O[Si](C)(C)C	4009.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O	3913.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O)[C@H]1O	3919.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	4004.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	4004.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3848.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TMS,isomer #8	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]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3926.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3941.6	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O	3770.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O)[C@H]1O	3837.4	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3845.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3850.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3840.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3844.4	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3910.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3764.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3777.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3779.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TMS,isomer #19	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]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3791.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O	3753.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TMS,isomer #20	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]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3867.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TMS,isomer #21	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]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3748.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TMS,isomer #22	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]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3756.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3760.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3770.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3775.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TMS,isomer #26	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]2O)C=C1O	3748.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TMS,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)[C@H]2O[Si](C)(C)C)C=C1O	3766.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TMS,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)[C@H]2O)C=C1O[Si](C)(C)C	3772.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TMS,isomer #29	C[Si](C)(C)OC1=CC(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]2O)=CC=C1O	3754.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O)[C@H]1O	3757.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	3771.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	3864.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	3860.6	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]2O)C=C1O[Si](C)(C)C	3835.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3844.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TMS,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]2O[Si](C)(C)C)C=C1O	3859.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3849.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3856.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O	3749.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O)[C@H]1O	3755.4	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3846.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3857.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O	3723.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3799.6	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O)[C@H]1O	3736.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3699.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3698.6	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3696.6	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3696.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3808.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3787.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3784.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3783.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O)[C@H]1O	3729.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3775.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3730.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3745.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TMS,isomer #23	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]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3753.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3742.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TMS,isomer #25	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]3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3749.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TMS,isomer #26	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]3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3756.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TMS,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]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3717.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TMS,isomer #28	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]3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3716.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TMS,isomer #29	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]3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3731.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3722.4	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3731.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TMS,isomer #31	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]2O[Si](C)(C)C)C=C1O	3705.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TMS,isomer #32	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]2O)C=C1O[Si](C)(C)C	3718.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TMS,isomer #33	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]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3719.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TMS,isomer #34	C[Si](C)(C)OC1=CC(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]2O[Si](C)(C)C)=CC=C1O	3705.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3805.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3719.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O)[C@H]1O	3723.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3690.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3683.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3688.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3681.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O)[C@H]1O	3738.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3656.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3717.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3721.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3682.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3671.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3754.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3742.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,5TMS,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[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3745.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,5TMS,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[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3752.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,5TMS,isomer #19	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]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3750.6	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3717.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,5TMS,isomer #20	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]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3736.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,5TMS,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[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3719.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3725.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3719.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3728.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3680.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3700.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3699.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3664.4	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3728.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3729.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3696.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3701.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3690.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3707.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,6TMS,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[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3750.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O	4333.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4328.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)C=C12	4310.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)=CC=C1O	4309.6	Semi standard non polar	33892256
Cyanidin 3-arabinoside,1TBDMS,isomer #5	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]2O)C=C1O	4315.4	Semi standard non polar	33892256
Cyanidin 3-arabinoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]1OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4370.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@@H]1O	4370.6	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O	4439.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	4424.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4419.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TBDMS,isomer #12	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]2O)C=C1O	4414.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(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]2O)=CC=C1O	4406.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C12	4479.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	4478.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(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]2O)=CC=C1O	4460.6	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4466.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]2O)C=C1O[Si](C)(C)C(C)(C)C	4418.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TBDMS,isomer #19	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]2O)C=C1O	4468.4	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O	4456.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TBDMS,isomer #20	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]2O[Si](C)(C)C(C)(C)C)C=C1O	4477.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4561.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O	4446.6	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@H]1O	4439.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4526.6	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4523.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4399.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TBDMS,isomer #8	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]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4491.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4490.4	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O	4496.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@H]1O	4546.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4568.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4565.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4548.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4545.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4635.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4533.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4535.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	4569.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TBDMS,isomer #19	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]3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4546.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O	4518.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TBDMS,isomer #20	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]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4607.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TBDMS,isomer #21	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]3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	4569.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TBDMS,isomer #22	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]3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4557.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	4570.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4556.6	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4524.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TBDMS,isomer #26	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]2O)C=C1O	4548.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TBDMS,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)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4554.4	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TBDMS,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)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4508.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(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]2O)=CC=C1O	4534.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@H]1O	4502.4	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(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]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4536.6	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	4597.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(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]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4583.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]2O)C=C1O[Si](C)(C)C(C)(C)C	4573.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4572.6	Semi standard non polar	33892256
Cyanidin 3-arabinoside,3TBDMS,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]2O[Si](C)(C)C(C)(C)C)C=C1O	4599.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4556.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4559.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O	4535.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@H]1O	4524.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4573.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4577.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O	4693.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4646.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@H]1O	4645.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4668.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4660.6	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4647.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4638.4	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4668.4	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4649.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4641.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4652.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@H]1O	4667.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4628.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4622.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	4734.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TBDMS,isomer #23	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]3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4710.4	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	4727.5	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TBDMS,isomer #25	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]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4700.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TBDMS,isomer #26	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]3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4686.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TBDMS,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]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	4673.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TBDMS,isomer #28	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]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4655.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TBDMS,isomer #29	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]3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4666.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4612.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4660.7	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TBDMS,isomer #31	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]2O[Si](C)(C)C(C)(C)C)C=C1O	4650.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TBDMS,isomer #32	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]2O)C=C1O[Si](C)(C)C(C)(C)C	4641.0	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TBDMS,isomer #33	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]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4640.4	Semi standard non polar	33892256
Cyanidin 3-arabinoside,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(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]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4631.9	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4658.4	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4609.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@H]1O	4626.8	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4646.2	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4636.3	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4623.1	Semi standard non polar	33892256
Cyanidin 3-arabinoside,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(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4612.3	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 - Cyanidin 3-arabinoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9103100000-dc4b089066163937bbb5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-arabinoside GC-MS (3 TMS) - 70eV, Positive	splash10-01di-6910228000-6f3638e0ac882407d680	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-arabinoside 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 - Cyanidin 3-arabinoside 10V, Positive-QTOF	splash10-00di-0100900000-3041b66e8d6681bd3472	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-arabinoside 20V, Positive-QTOF	splash10-014i-1503900000-bc4d12f32cf1fbcf3849	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-arabinoside 40V, Positive-QTOF	splash10-015a-9811000000-07dbd49948dfe40c532d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-arabinoside 10V, Negative-QTOF	splash10-014i-1100900000-d33ab909b74980c6c8b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-arabinoside 20V, Negative-QTOF	splash10-014i-2700900000-08d40f3ce0497d9ba4f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-arabinoside 40V, Negative-QTOF	splash10-0f7o-8910000000-f8bf46d87b7b44cfdeb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-arabinoside 10V, Positive-QTOF	splash10-0fri-0071900000-fbf2849bfd3368f8f356	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-arabinoside 20V, Positive-QTOF	splash10-000i-0289500000-a1d67de3858d713a8513	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-arabinoside 40V, Positive-QTOF	splash10-052r-1190000000-e5038c37b4d4efa6fece	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 32	14705874	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 32	16861803	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 32	16251615	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 32	19351112	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 32	16968056	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

FooDB ID

FDB017148

KNApSAcK ID

C00006650

Chemspider ID

30777220

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752259

PDB ID

Not Available

ChEBI ID

176345

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1701341

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 Cyanidin 3-arabinoside (HMDB0037972)

MOL for HMDB0037972 (Cyanidin 3-arabinoside)

3D MOL for HMDB0037972 (Cyanidin 3-arabinoside)

3D SDF for HMDB0037972 (Cyanidin 3-arabinoside)

3D-SDF for HMDB0037972 (Cyanidin 3-arabinoside)

PDB for HMDB0037972 (Cyanidin 3-arabinoside)

3D PDB for HMDB0037972 (Cyanidin 3-arabinoside)

SMILES for HMDB0037972 (Cyanidin 3-arabinoside)

INCHI for HMDB0037972 (Cyanidin 3-arabinoside)

Structure for HMDB0037972 (Cyanidin 3-arabinoside)

3D Structure for HMDB0037972 (Cyanidin 3-arabinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra