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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:22:23 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038089

Secondary Accession Numbers

HMDB38089

Metabolite Identification

Common Name

Peonidin 3-arabinoside

Description

3-Caffeoylpelargonidin 5-glucoside belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. 3-Caffeoylpelargonidin 5-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3-Caffeoylpelargonidin 5-glucoside has been detected, but not quantified in, root vegetables. This could make 3-caffeoylpelargonidin 5-glucoside a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241210252D          

 31 34  0  0  0  0            999 V2000
    1.2533   -0.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    3.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    3.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970    2.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -1.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    1.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903    0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    1.0884    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.5859   -1.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408   -2.6547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6658   -2.6547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9207   -1.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2533   -1.3852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7053   -1.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507   -3.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -4.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 27  1  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  1  0  0  0
 30 31  1  0  0  0  0
M  CHG  1  22   1
M  END

HMDB0038089
     RDKit          3D
Peonidin 3-arabinoside
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.0733   -1.7704    2.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -2.8250    2.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523   -2.5408    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -1.2474    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -0.9257    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    0.4572    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    1.3926    0.9823 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.6494    2.6686    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    3.5869    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498    4.9431    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991    5.8466    1.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    5.4163    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728    4.5365    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    5.0073   -0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943    3.1623    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850    2.2321   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    0.8483   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -0.0305   -0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    0.1991   -1.2106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2870   -0.4301   -2.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424   -1.6841   -2.2447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2451   -2.3466   -3.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870   -3.5796   -3.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791   -1.3056   -1.4189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6788   -2.4230   -0.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017   -0.4328   -0.3833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2365    0.5019    0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -1.9728    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -3.3104    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930   -3.6036    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -4.9275    1.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -1.0002    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683   -1.2630    3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -2.1391    2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -0.3938    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615    3.2266    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    6.1636    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    6.4788    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230    4.4830   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897    2.5424   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679    1.2580   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -2.2782   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -2.4718   -4.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147   -1.6836   -4.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185   -4.0449   -2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -0.6807   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2436   -2.1146   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -1.1091    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    1.2760   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814   -1.8617   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791   -4.1181    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -5.7121    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  5 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 17  6  1  0
 26 19  1  0
 15  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  0
 19 41  1  6
 21 42  1  1
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  6
 25 47  1  0
 26 48  1  1
 27 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  CHG  1   7   1
M  END


  Mrv0541 02241210252D          

 31 34  0  0  0  0            999 V2000
    1.2533   -0.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    3.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    3.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970    2.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -1.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    1.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903    0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    1.0884    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.5859   -1.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408   -2.6547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6658   -2.6547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9207   -1.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2533   -1.3852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7053   -1.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507   -3.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -4.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 27  1  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  1  0  0  0
 30 31  1  0  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
HMDB0038089

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c1-28-15-4-9(2-3-12(15)24)20-16(30-21-19(27)18(26)17(8-22)31-21)7-11-13(25)5-10(23)6-14(11)29-20/h2-7,17-19,21-22,26-27H,8H2,1H3,(H2-,23,24,25)/p+1/t17-,18-,19+,21+/m1/s1

> <INCHI_KEY>
KGHFAKPGOXLHAB-BNDYYXHWSA-O

> <FORMULA>
C21H21O10

> <MOLECULAR_WEIGHT>
433.3854

> <EXACT_MASS>
433.113471892

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.33865484929726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.0912000000000002

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.538795589957727

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3955253035299835

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811524252368704

> <JCHEM_POLAR_SURFACE_AREA>
162.21

> <JCHEM_REFRACTIVITY>
114.77729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038089
     RDKit          3D
Peonidin 3-arabinoside
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.0733   -1.7704    2.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -2.8250    2.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523   -2.5408    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -1.2474    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -0.9257    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    0.4572    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    1.3926    0.9823 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.6494    2.6686    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    3.5869    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498    4.9431    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991    5.8466    1.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    5.4163    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728    4.5365    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    5.0073   -0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943    3.1623    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850    2.2321   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    0.8483   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -0.0305   -0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    0.1991   -1.2106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2870   -0.4301   -2.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424   -1.6841   -2.2447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2451   -2.3466   -3.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870   -3.5796   -3.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791   -1.3056   -1.4189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6788   -2.4230   -0.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017   -0.4328   -0.3833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2365    0.5019    0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -1.9728    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -3.3104    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930   -3.6036    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -4.9275    1.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -1.0002    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683   -1.2630    3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -2.1391    2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -0.3938    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615    3.2266    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    6.1636    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    6.4788    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230    4.4830   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897    2.5424   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679    1.2580   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -2.2782   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -2.4718   -4.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147   -1.6836   -4.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185   -4.0449   -2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -0.6807   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2436   -2.1146   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -1.1091    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    1.2760   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814   -1.8617   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791   -4.1181    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -5.7121    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  5 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 17  6  1  0
 26 19  1  0
 15  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  0
 19 41  1  6
 21 42  1  1
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  6
 25 47  1  0
 26 48  1  1
 27 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  CHG  1   7   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       2.339  -1.046   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.006   6.654   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.672   5.884   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.672   4.344   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.339   3.574   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.339   2.034   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.672   1.264   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.006   2.034   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.006   3.574   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.341   4.344   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.997  -2.588   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.997  -1.048   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.329  -0.278   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.329   1.262   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.663   2.032   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.997   2.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.662   1.262   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.662  -0.276   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.330  -1.046   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.005  -0.276   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.005   1.264   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.330   2.032   0.000  0.00  0.00           O+1
HETATM   23  O   UNK     0       1.094  -3.491   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.569  -4.955   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.109  -4.955   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.585  -3.491   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.339  -2.586   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.050  -3.015   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.015  -6.201   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.664  -6.201   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.291  -7.608   0.000  0.00  0.00           O+0
CONECT    1   20   27                                                       
CONECT    2    3                                                            
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   12   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20    1   19   21                                                  
CONECT   21    6   20   22                                                  
CONECT   22   17   21                                                       
CONECT   23   24   27                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27    1   26   23                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0038089
HETATM    1  C1  UNL     1       5.073  -1.770   2.492  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.264  -2.825   2.045  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.052  -2.541   1.439  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.634  -1.247   1.270  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.420  -0.926   0.664  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.025   0.457   0.512  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.858   1.393   0.982  1.00  0.00           O1+
HETATM    8  C6  UNL     1       1.649   2.669   0.924  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.562   3.587   1.435  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.350   4.943   1.377  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.299   5.847   1.907  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.200   5.416   0.798  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.273   4.537   0.280  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.880   5.007  -0.301  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.494   3.162   0.342  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.385   2.232  -0.152  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.136   0.848  -0.076  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.050  -0.030  -0.587  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.271   0.199  -1.211  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.287  -0.430  -2.453  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.842  -1.684  -2.245  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.245  -2.347  -3.537  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.787  -3.580  -3.278  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.079  -1.306  -1.419  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.679  -2.423  -0.874  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.402  -0.433  -0.383  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.236   0.502   0.178  1.00  0.00           O  
HETATM   28  C19 UNL     1       0.668  -1.973   0.247  1.00  0.00           C  
HETATM   29  C20 UNL     1       1.097  -3.310   0.420  1.00  0.00           C  
HETATM   30  C21 UNL     1       2.293  -3.604   1.017  1.00  0.00           C  
HETATM   31  O10 UNL     1       2.721  -4.928   1.190  1.00  0.00           O  
HETATM   32  H1  UNL     1       5.243  -1.000   1.716  1.00  0.00           H  
HETATM   33  H2  UNL     1       4.568  -1.263   3.343  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.070  -2.139   2.795  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.233  -0.394   1.603  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.462   3.227   1.889  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.012   6.164   1.281  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.044   6.479   0.758  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.623   4.483  -0.708  1.00  0.00           H  
HETATM   40  H9  UNL     1      -1.290   2.542  -0.611  1.00  0.00           H  
HETATM   41  H10 UNL     1      -2.568   1.258  -1.309  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.166  -2.278  -1.636  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.353  -2.472  -4.150  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.015  -1.684  -4.015  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.418  -4.045  -2.505  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.755  -0.681  -2.008  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.244  -2.115  -0.120  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.948  -1.109   0.400  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.286   1.276  -0.461  1.00  0.00           H  
HETATM   50  H19 UNL     1      -0.281  -1.862  -0.231  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.479  -4.118   0.078  1.00  0.00           H  
HETATM   52  H21 UNL     1       2.181  -5.712   0.889  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   35
CONECT    5    6   28   28
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   36
CONECT   10   11   12   12
CONECT   11   37
CONECT   12   13   38
CONECT   13   14   15   15
CONECT   14   39
CONECT   15   16
CONECT   16   17   17   40
CONECT   17   18
CONECT   18   19
CONECT   19   20   26   41
CONECT   20   21
CONECT   21   22   24   42
CONECT   22   23   43   44
CONECT   23   45
CONECT   24   25   26   46
CONECT   25   47
CONECT   26   27   48
CONECT   27   49
CONECT   28   29   50
CONECT   29   30   30   51
CONECT   30   31
CONECT   31   52
END

HMDB0038089
     RDKit          3D
Peonidin 3-arabinoside
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.0733   -1.7704    2.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -2.8250    2.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523   -2.5408    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -1.2474    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -0.9257    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    0.4572    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    1.3926    0.9823 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.6494    2.6686    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    3.5869    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498    4.9431    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991    5.8466    1.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    5.4163    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728    4.5365    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    5.0073   -0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943    3.1623    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850    2.2321   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    0.8483   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -0.0305   -0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    0.1991   -1.2106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2870   -0.4301   -2.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424   -1.6841   -2.2447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2451   -2.3466   -3.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870   -3.5796   -3.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791   -1.3056   -1.4189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6788   -2.4230   -0.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017   -0.4328   -0.3833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2365    0.5019    0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -1.9728    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -3.3104    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930   -3.6036    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -4.9275    1.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -1.0002    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683   -1.2630    3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -2.1391    2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -0.3938    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615    3.2266    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    6.1636    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    6.4788    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230    4.4830   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897    2.5424   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679    1.2580   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -2.2782   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -2.4718   -4.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147   -1.6836   -4.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185   -4.0449   -2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -0.6807   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2436   -2.1146   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -1.1091    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    1.2760   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814   -1.8617   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791   -4.1181    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -5.7121    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  5 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 17  6  1  0
 26 19  1  0
 15  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  0
 19 41  1  6
 21 42  1  1
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  6
 25 47  1  0
 26 48  1  1
 27 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Peonidin 3-O-arabinoside	HMDB

Chemical Formula

C₂₁H₂₁O₁₀

Average Molecular Weight

433.3854

Monoisotopic Molecular Weight

433.113471892

IUPAC Name

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

Traditional Name

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

CAS Registry Number

27214-74-0

SMILES

COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=CC(O)=C2

InChI Identifier

InChI=1S/C21H20O10/c1-28-15-4-9(2-3-12(15)24)20-16(30-21-19(27)18(26)17(8-22)31-21)7-11-13(25)5-10(23)6-14(11)29-20/h2-7,17-19,21-22,26-27H,8H2,1H3,(H2-,23,24,25)/p+1/t17-,18-,19+,21+/m1/s1

InChI Key

KGHFAKPGOXLHAB-BNDYYXHWSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-5-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Hexose monosaccharide
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Catechol
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
1-hydroxy-4-unsubstituted benzenoid
Oxane
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Monosaccharide
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Primary alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0038089)

Excreta

Biofluid or Excreta

Urine (PMID: 16861803)

Cellular substructure

Extracellular (HMDB: HMDB0038089)
Cytoplasm (HMDB: HMDB0038089)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038089)

Source

Exogenous

Food

Food (HMDB: HMDB0038089)

Fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Lingonberry (FooDB: FOOD00194)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Black crowberry (FooDB: FOOD00075)
Black chokeberry (FooDB: FOOD00136)
Lowbush blueberry (FooDB: FOOD00189)
Highbush blueberry (FooDB: FOOD00191)
Summer grape (FooDB: FOOD00227)
Rabbiteye blueberry (FooDB: FOOD00898)

Fruits (FooDB: FOOD00871)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

Endogenous

Plant

Plant (HMDB: HMDB0038089)

Not Available

Nutrient (HMDB: HMDB0038089)

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	0.23 g/L	ALOGPS
logP	1.62	ALOGPS
logP	1.09	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	162.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	114.78 m³·mol⁻¹	ChemAxon
Polarizability	42.34 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]+	198.769	31661259
DarkChem	[M-H]-	192.649	31661259
DeepCCS	[M+H]+	195.451	30932474
DeepCCS	[M-H]-	193.556	30932474
DeepCCS	[M-2H]-	226.797	30932474
DeepCCS	[M+Na]+	201.174	30932474
AllCCS	[M+H]+	200.6	32859911
AllCCS	[M+H-H2O]+	198.0	32859911
AllCCS	[M+NH4]+	202.9	32859911
AllCCS	[M+Na]+	203.6	32859911
AllCCS	[M-H]-	200.1	32859911
AllCCS	[M+Na-2H]-	200.3	32859911
AllCCS	[M+HCOO]-	200.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Peonidin 3-arabinoside	COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=CC(O)=C2	6048.5	Standard polar	33892256
Peonidin 3-arabinoside	COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=CC(O)=C2	4155.1	Standard non polar	33892256
Peonidin 3-arabinoside	COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=CC(O)=C2	4194.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Peonidin 3-arabinoside,1TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C	3960.2	Semi standard non polar	33892256
Peonidin 3-arabinoside,1TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O	3983.1	Semi standard non polar	33892256
Peonidin 3-arabinoside,1TMS,isomer #3	COC1=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	3991.1	Semi standard non polar	33892256
Peonidin 3-arabinoside,1TMS,isomer #4	COC1=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	4002.9	Semi standard non polar	33892256
Peonidin 3-arabinoside,1TMS,isomer #5	COC1=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	3941.0	Semi standard non polar	33892256
Peonidin 3-arabinoside,1TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O	3960.4	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C	3816.3	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O	3812.0	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TMS,isomer #11	COC1=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	3804.5	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TMS,isomer #12	COC1=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	3890.5	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O	3825.6	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TMS,isomer #14	COC1=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	3818.9	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O	3826.4	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TMS,isomer #2	COC1=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[Si](C)(C)C	3821.5	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C	3868.7	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TMS,isomer #4	COC1=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[Si](C)(C)C	3863.2	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TMS,isomer #5	COC1=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[Si](C)(C)C	3875.2	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O	3810.0	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O	3814.4	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O	3890.0	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O	3893.2	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C	3761.3	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #10	COC1=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[Si](C)(C)C	3815.3	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O	3728.4	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O	3701.7	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O	3707.9	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O	3696.5	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O	3705.2	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	3782.0	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O	3751.6	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	3721.5	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #19	COC1=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	3712.6	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C	3736.6	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O	3746.5	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C	3725.4	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3734.4	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C	3727.7	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #6	COC1=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[Si](C)(C)C	3717.6	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #7	COC1=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[Si](C)(C)C	3725.9	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C	3808.2	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3804.9	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C	3720.4	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3752.0	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O	3707.2	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O	3697.3	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	3649.1	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	3637.1	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	3727.0	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C	3734.1	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3727.0	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C	3693.7	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3691.8	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3698.1	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C	3672.8	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3674.0	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TMS,isomer #9	COC1=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[Si](C)(C)C	3681.4	Semi standard non polar	33892256
Peonidin 3-arabinoside,5TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C	3723.3	Semi standard non polar	33892256
Peonidin 3-arabinoside,5TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3714.4	Semi standard non polar	33892256
Peonidin 3-arabinoside,5TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3731.1	Semi standard non polar	33892256
Peonidin 3-arabinoside,5TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3674.6	Semi standard non polar	33892256
Peonidin 3-arabinoside,5TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3657.8	Semi standard non polar	33892256
Peonidin 3-arabinoside,5TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	3676.5	Semi standard non polar	33892256
Peonidin 3-arabinoside,6TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3689.4	Semi standard non polar	33892256
Peonidin 3-arabinoside,1TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	4249.2	Semi standard non polar	33892256
Peonidin 3-arabinoside,1TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O	4279.6	Semi standard non polar	33892256
Peonidin 3-arabinoside,1TBDMS,isomer #3	COC1=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	4281.5	Semi standard non polar	33892256
Peonidin 3-arabinoside,1TBDMS,isomer #4	COC1=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	4290.7	Semi standard non polar	33892256
Peonidin 3-arabinoside,1TBDMS,isomer #5	COC1=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	4213.6	Semi standard non polar	33892256
Peonidin 3-arabinoside,1TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O	4228.4	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	4358.8	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O	4372.1	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TBDMS,isomer #11	COC1=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	4355.8	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TBDMS,isomer #12	COC1=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	4418.9	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4371.4	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TBDMS,isomer #14	COC1=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	4356.2	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O	4363.2	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TBDMS,isomer #2	COC1=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[Si](C)(C)C(C)(C)C	4344.5	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	4373.9	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TBDMS,isomer #4	COC1=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[Si](C)(C)C(C)(C)C	4402.3	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TBDMS,isomer #5	COC1=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[Si](C)(C)C(C)(C)C	4403.4	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O	4355.6	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O	4333.5	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O	4391.8	Semi standard non polar	33892256
Peonidin 3-arabinoside,2TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4395.2	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	4505.7	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #10	COC1=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[Si](C)(C)C(C)(C)C	4534.7	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O	4480.8	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O	4479.4	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4488.9	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O	4447.3	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4456.3	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4488.3	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O	4520.5	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4500.2	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #19	COC1=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	4474.8	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	4479.5	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4510.4	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	4509.9	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4501.6	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	4457.7	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #6	COC1=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[Si](C)(C)C(C)(C)C	4484.8	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #7	COC1=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[Si](C)(C)C(C)(C)C	4481.8	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	4503.0	Semi standard non polar	33892256
Peonidin 3-arabinoside,3TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4505.2	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	4646.1	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4606.1	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O	4649.3	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4645.6	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4603.8	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4581.1	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4664.4	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	4682.2	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4674.2	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	4613.8	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4617.4	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4618.9	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	4588.0	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4591.7	Semi standard non polar	33892256
Peonidin 3-arabinoside,4TBDMS,isomer #9	COC1=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[Si](C)(C)C(C)(C)C	4594.8	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 - Peonidin 3-arabinoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9102300000-893dde17023067d7a924	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-arabinoside GC-MS (3 TMS) - 70eV, Positive	splash10-053r-9100027000-6ff397fa9999eacbdb11	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-arabinoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 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 - Peonidin 3-arabinoside 10V, Positive-QTOF	splash10-001i-0100900000-f3eb131d2bbd24ae4ce6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-arabinoside 20V, Positive-QTOF	splash10-001i-1300900000-bc416f1b2eeb1a9b0e07	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-arabinoside 40V, Positive-QTOF	splash10-015a-9611000000-e3e993b63fa8c97a9653	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-arabinoside 10V, Negative-QTOF	splash10-001i-1100900000-ede83ba8a94714f2ada1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-arabinoside 20V, Negative-QTOF	splash10-001i-1700900000-9045a35634f1fc338eca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-arabinoside 40V, Negative-QTOF	splash10-0f7o-8910000000-3d8cf540c38faf3e62f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-arabinoside 10V, Positive-QTOF	splash10-0udi-0009700000-d52b8455e145570f8e89	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-arabinoside 20V, Positive-QTOF	splash10-0udi-1109600000-104e6038ba10b6f1331c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-arabinoside 40V, Positive-QTOF	splash10-0ug0-3094100000-7d46315b734928619c62	2021-09-25	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 55	16861803	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 55	19351112	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 55	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

Not Available

FooDB ID

FDB017301

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752292

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 Peonidin 3-arabinoside (HMDB0038089)

MOL for HMDB0038089 (Peonidin 3-arabinoside)

3D MOL for HMDB0038089 (Peonidin 3-arabinoside)

3D SDF for HMDB0038089 (Peonidin 3-arabinoside)

3D-SDF for HMDB0038089 (Peonidin 3-arabinoside)

PDB for HMDB0038089 (Peonidin 3-arabinoside)

3D PDB for HMDB0038089 (Peonidin 3-arabinoside)

SMILES for HMDB0038089 (Peonidin 3-arabinoside)

INCHI for HMDB0038089 (Peonidin 3-arabinoside)

Structure for HMDB0038089 (Peonidin 3-arabinoside)

3D Structure for HMDB0038089 (Peonidin 3-arabinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra