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Showing metabocard for Peonidin 3-(6''-malonyl-glucoside) (HMDB0029241)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:29:07 UTC
Update Date2022-03-07 02:52:05 UTC
HMDB IDHMDB0029241
Secondary Accession Numbers
  • HMDB29241
Metabolite Identification
Common NamePeonidin 3-(6''-malonyl-glucoside)
DescriptionPeonidin 3-(6''-malonyl-glucoside) 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. Based on a literature review a small amount of articles have been published on Peonidin 3-(6''-malonyl-glucoside).
Structure
Data?1582753392
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029241 (Peonidin 3-(6''-malonyl-glucoside))

Peonidin 3-O-(6''-malonyl-glucoside)
  Mrv1652309231722592D          

 44 47  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8 10  2  0  0  0  0
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 39 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  1  0  0  0
M  CHG  1  25   1
M  END
Download

3D MOL for HMDB0029241 (Peonidin 3-(6''-malonyl-glucoside))

HMDB0029241
     RDKit          3D
Peonidin 3-(6''-malonyl-glucoside)
 64 67  0  0  0  0  0  0  0  0999 V2000
   -1.0311    4.0554    1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201    3.8361    1.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    2.7460    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    1.6203    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    0.5484    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -0.7041    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405   -1.6519    0.2132 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.0237   -2.7949   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -3.7246   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308   -4.9496   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0035   -5.8700   -1.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -5.2667   -1.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -4.3439   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -4.6947   -2.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7923   -2.1962   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9782   -0.0533   -0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2319   -0.0007    0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350   -0.1081   -0.1593 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4855    0.5116    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    0.3790    0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997    0.8657    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248    1.4199    2.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2902    0.7563    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2435    1.3106    1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    0.8644    2.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1518    2.2972    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    0.3730   -1.5122 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4205   -0.6770   -2.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    1.0855   -2.2692 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2219    2.3272   -2.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751    1.1875   -1.5690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5896    1.3518   -2.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899    0.6231    1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3849    4.5258    2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9990   -3.4928    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9894   -6.4947   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8338   -2.3809   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7792   -1.2118   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4474   -0.1040    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7107    1.1073   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9619    0.4243   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682   -0.2382    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7292    3.9342    3.4682 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
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  6  7  2  0
  7  8  1  0
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  5 36  2  0
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 17  6  1  0
 34 19  1  0
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 35 61  1  0
 36 62  1  0
 37 63  1  0
 39 64  1  0
M  CHG  1   7   1
M  END
Download

3D SDF for HMDB0029241 (Peonidin 3-(6''-malonyl-glucoside))

Peonidin 3-O-(6''-malonyl-glucoside)
  Mrv1652309231722592D          

 44 47  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 36 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 39 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  1  0  0  0
M  CHG  1  25   1
M  END
> <DATABASE_ID>
HMDB0029241

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O14/c1-35-16-4-10(2-3-13(16)27)24-17(7-12-14(28)5-11(26)6-15(12)37-24)38-25-23(34)22(33)21(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,21-23,25,32-34H,8-9H2,1H3,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1

> <INCHI_KEY>
CKJPGRXYFVEMFF-WVXUANQFSA-O

> <FORMULA>
C25H25O14

> <MOLECULAR_WEIGHT>
549.4576

> <EXACT_MASS>
549.124430508

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
52.31639671146361

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
0.7072

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.395844916901775

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2947376378224624

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103090718371

> <JCHEM_POLAR_SURFACE_AREA>
225.80999999999997

> <JCHEM_REFRACTIVITY>
136.2354

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029241 (Peonidin 3-(6''-malonyl-glucoside))

HMDB0029241
     RDKit          3D
Peonidin 3-(6''-malonyl-glucoside)
 64 67  0  0  0  0  0  0  0  0999 V2000
   -1.0311    4.0554    1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201    3.8361    1.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    2.7460    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    1.6203    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    0.5484    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -0.7041    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405   -1.6519    0.2132 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.0237   -2.7949   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -3.7246   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308   -4.9496   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0035   -5.8700   -1.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -5.2667   -1.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -4.3439   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -4.6947   -2.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116   -3.1149   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -2.1962   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972   -0.9557   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782   -0.0533   -0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -0.1096   -0.7626 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2319   -0.0007    0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350   -0.1081   -0.1593 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4855    0.5116    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    0.3790    0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997    0.8657    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248    1.4199    2.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2902    0.7563    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2435    1.3106    1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    0.8644    2.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1518    2.2972    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    0.3730   -1.5122 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4205   -0.6770   -2.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    1.0855   -2.2692 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2219    2.3272   -2.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751    1.1875   -1.5690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5896    1.3518   -2.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899    0.6231    1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325    1.7132    2.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3767    2.7916    2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037    3.9302    3.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261    3.1978    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    4.5258    2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100    4.8405    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    1.5975    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9990   -3.4928    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9894   -6.4947   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -6.2074   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -4.0990   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -2.3809   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -0.9868   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -1.2118   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.5357    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474   -0.1040    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5161   -0.3148    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3490    1.2749   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0143    2.4730    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    1.1073   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -1.3087   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    0.4780   -3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    2.3198   -3.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    2.0105   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    0.4243   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682   -0.2382    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2335    1.7416    2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292    3.9342    3.4682 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
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 21 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38  3  1  0
 17  6  1  0
 34 19  1  0
 15  8  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 14 47  1  0
 16 48  1  0
 19 49  1  6
 21 50  1  6
 22 51  1  0
 22 52  1  0
 26 53  1  0
 26 54  1  0
 29 55  1  0
 30 56  1  1
 31 57  1  0
 32 58  1  6
 33 59  1  0
 34 60  1  1
 35 61  1  0
 36 62  1  0
 37 63  1  0
 39 64  1  0
M  CHG  1   7   1
M  END
Download

PDB for HMDB0029241 (Peonidin 3-(6''-malonyl-glucoside))

HEADER    PROTEIN                                 23-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Peonidin 3-O-(6''-malonyl-glucoside)              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-SEP-17         0                                  
HETATM    1  H   UNK     0       2.667  -7.700   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335 -10.780   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.002 -10.780   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      -2.667  -7.700   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.668  -8.470   0.000  0.00  0.00           O+1
HETATM   26  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      -1.334  -5.390   0.000  0.00  0.00           H+0
HETATM   38  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0       1.334  -5.390   0.000  0.00  0.00           H+0
HETATM   41  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0       0.000  -7.700   0.000  0.00  0.00           H+0
HETATM   44  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11   42                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2   12                                                       
CONECT   12   11   13   14   36                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23                                                            
CONECT   25   18   26                                                       
CONECT   26   25   15   27                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   27                                                       
CONECT   36   12   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39    2   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END
Download

3D PDB for HMDB0029241 (Peonidin 3-(6''-malonyl-glucoside))

COMPND    HMDB0029241
HETATM    1  C1  UNL     1      -1.031   4.055   1.479  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.320   3.836   1.944  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.118   2.746   1.801  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.696   1.620   1.111  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.510   0.548   0.980  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.214  -0.704   0.299  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.141  -1.652   0.213  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -4.024  -2.795  -0.350  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.062  -3.725  -0.385  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.931  -4.950  -0.989  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.003  -5.870  -1.006  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.732  -5.267  -1.579  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.670  -4.344  -1.556  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.487  -4.695  -2.155  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.812  -3.115  -0.946  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.792  -2.196  -0.908  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.997  -0.956  -0.267  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.978  -0.053  -0.235  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.302  -0.110  -0.763  1.00  0.00           C  
HETATM   20  O6  UNL     1       1.232  -0.001   0.274  1.00  0.00           O  
HETATM   21  C15 UNL     1       2.535  -0.108  -0.159  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.486   0.512   0.866  1.00  0.00           C  
HETATM   23  O7  UNL     1       4.819   0.379   0.352  1.00  0.00           O  
HETATM   24  C17 UNL     1       5.900   0.866   1.078  1.00  0.00           C  
HETATM   25  O8  UNL     1       5.725   1.420   2.199  1.00  0.00           O  
HETATM   26  C18 UNL     1       7.290   0.756   0.571  1.00  0.00           C  
HETATM   27  C19 UNL     1       8.244   1.311   1.535  1.00  0.00           C  
HETATM   28  O9  UNL     1       8.233   0.864   2.727  1.00  0.00           O  
HETATM   29  O10 UNL     1       9.152   2.297   1.211  1.00  0.00           O  
HETATM   30  C20 UNL     1       2.847   0.373  -1.512  1.00  0.00           C  
HETATM   31  O11 UNL     1       3.421  -0.677  -2.278  1.00  0.00           O  
HETATM   32  C21 UNL     1       1.786   1.086  -2.269  1.00  0.00           C  
HETATM   33  O12 UNL     1       2.222   2.327  -2.770  1.00  0.00           O  
HETATM   34  C22 UNL     1       0.475   1.188  -1.569  1.00  0.00           C  
HETATM   35  O13 UNL     1      -0.590   1.352  -2.454  1.00  0.00           O  
HETATM   36  C23 UNL     1      -4.790   0.623   1.567  1.00  0.00           C  
HETATM   37  C24 UNL     1      -5.232   1.713   2.250  1.00  0.00           C  
HETATM   38  C25 UNL     1      -4.377   2.792   2.366  1.00  0.00           C  
HETATM   39  O14 UNL     1      -4.804   3.930   3.066  1.00  0.00           O  
HETATM   40  H1  UNL     1      -0.526   3.198   1.022  1.00  0.00           H  
HETATM   41  H2  UNL     1      -0.385   4.526   2.273  1.00  0.00           H  
HETATM   42  H3  UNL     1      -1.110   4.841   0.669  1.00  0.00           H  
HETATM   43  H4  UNL     1      -1.732   1.598   0.677  1.00  0.00           H  
HETATM   44  H5  UNL     1      -5.999  -3.493   0.069  1.00  0.00           H  
HETATM   45  H6  UNL     1      -5.989  -6.495  -0.186  1.00  0.00           H  
HETATM   46  H7  UNL     1      -3.598  -6.207  -2.055  1.00  0.00           H  
HETATM   47  H8  UNL     1      -0.699  -4.099  -2.174  1.00  0.00           H  
HETATM   48  H9  UNL     1      -0.834  -2.381  -1.351  1.00  0.00           H  
HETATM   49  H10 UNL     1       0.546  -0.987  -1.355  1.00  0.00           H  
HETATM   50  H11 UNL     1       2.779  -1.212  -0.100  1.00  0.00           H  
HETATM   51  H12 UNL     1       3.241   1.536   1.131  1.00  0.00           H  
HETATM   52  H13 UNL     1       3.447  -0.104   1.798  1.00  0.00           H  
HETATM   53  H14 UNL     1       7.516  -0.315   0.325  1.00  0.00           H  
HETATM   54  H15 UNL     1       7.349   1.275  -0.416  1.00  0.00           H  
HETATM   55  H16 UNL     1      10.014   2.473   1.701  1.00  0.00           H  
HETATM   56  H17 UNL     1       3.711   1.107  -1.428  1.00  0.00           H  
HETATM   57  H18 UNL     1       3.821  -1.309  -1.619  1.00  0.00           H  
HETATM   58  H19 UNL     1       1.593   0.478  -3.206  1.00  0.00           H  
HETATM   59  H20 UNL     1       2.462   2.320  -3.709  1.00  0.00           H  
HETATM   60  H21 UNL     1       0.430   2.010  -0.828  1.00  0.00           H  
HETATM   61  H22 UNL     1      -0.962   0.424  -2.607  1.00  0.00           H  
HETATM   62  H23 UNL     1      -5.468  -0.238   1.468  1.00  0.00           H  
HETATM   63  H24 UNL     1      -6.234   1.742   2.694  1.00  0.00           H  
HETATM   64  H25 UNL     1      -5.729   3.934   3.468  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   38
CONECT    4    5   43
CONECT    5    6   36   36
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   44
CONECT   10   11   12   12
CONECT   11   45
CONECT   12   13   46
CONECT   13   14   15   15
CONECT   14   47
CONECT   15   16
CONECT   16   17   17   48
CONECT   17   18
CONECT   18   19
CONECT   19   20   34   49
CONECT   20   21
CONECT   21   22   30   50
CONECT   22   23   51   52
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   53   54
CONECT   27   28   28   29
CONECT   29   55
CONECT   30   31   32   56
CONECT   31   57
CONECT   32   33   34   58
CONECT   33   59
CONECT   34   35   60
CONECT   35   61
CONECT   36   37   62
CONECT   37   38   38   63
CONECT   38   39
CONECT   39   64
END
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SMILES for HMDB0029241 (Peonidin 3-(6''-malonyl-glucoside))

[H][C@]1(COC(=O)CC(O)=O)O[C@@]([H])(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
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INCHI for HMDB0029241 (Peonidin 3-(6''-malonyl-glucoside))

InChI=1S/C25H24O14/c1-35-16-4-10(2-3-13(16)27)24-17(7-12-14(28)5-11(26)6-15(12)37-24)38-25-23(34)22(33)21(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,21-23,25,32-34H,8-9H2,1H3,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Peonidin 3-O-(6''-malonyl-glucoside)HMDB
Chemical FormulaC25H25O14
Average Molecular Weight549.4576
Monoisotopic Molecular Weight549.124430508
IUPAC Name3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium
Traditional Name3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium
CAS Registry NumberNot Available
SMILES
[H][C@]1(COC(=O)CC(O)=O)O[C@@]([H])(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C25H24O14/c1-35-16-4-10(2-3-13(16)27)24-17(7-12-14(28)5-11(26)6-15(12)37-24)38-25-23(34)22(33)21(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,21-23,25,32-34H,8-9H2,1H3,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1
InChI KeyCKJPGRXYFVEMFF-WVXUANQFSA-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentAnthocyanidin-3-O-glycosides
Alternative Parents
Substituents
  • Anthocyanidin-3-o-glycoside
  • Flavonoid-3-o-glycoside
  • 3p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • Anthocyanidin
  • Glycosyl compound
  • O-glycosyl compound
  • 1-benzopyran
  • Benzopyran
  • Methoxyphenol
  • Methoxybenzene
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • 1,3-dicarbonyl compound
  • Dicarboxylic acid or derivatives
  • Oxane
  • Monosaccharide
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Polyol
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.36 g/LALOGPS
logP1.97ALOGPS
logP0.71ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.29ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area225.81 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity136.24 m³·mol⁻¹ChemAxon
Polarizability52.32 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+226.5231661259
DarkChem[M-H]-226.83331661259
DeepCCS[M+H]+205.44730932474
DeepCCS[M-H]-203.09930932474
DeepCCS[M-2H]-236.60530932474
DeepCCS[M+Na]+211.19330932474
AllCCS[M+H]+221.532859911
AllCCS[M+H-H2O]+219.932859911
AllCCS[M+NH4]+222.932859911
AllCCS[M+Na]+223.332859911
AllCCS[M-H]-219.832859911
AllCCS[M+Na-2H]-221.232859911
AllCCS[M+HCOO]-222.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Peonidin 3-(6''-malonyl-glucoside)[H][C@]1(COC(=O)CC(O)=O)O[C@@]([H])(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O7712.0Standard polar33892256
Peonidin 3-(6''-malonyl-glucoside)[H][C@]1(COC(=O)CC(O)=O)O[C@@]([H])(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O4590.3Standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside)[H][C@]1(COC(=O)CC(O)=O)O[C@@]([H])(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O4984.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Peonidin 3-(6''-malonyl-glucoside),1TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O4594.0Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),1TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O4704.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),1TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O4682.4Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),1TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C4728.8Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),1TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O4729.3Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),1TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O4695.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),1TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O4712.1Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O4415.1Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O4519.0Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C4550.8Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O4508.3Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O4482.4Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O4514.6Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C4546.3Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #16COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C4602.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #17COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C4581.3Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #18COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4611.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O4606.4Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O4389.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O4570.1Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #21COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O4573.1Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O4447.8Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O4422.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O4450.6Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C4469.0Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O4479.4Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O4511.7Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O4482.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O4346.2Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O4369.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O4404.3Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C4401.1Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O4367.7Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C4366.6Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4399.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #16COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O4371.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #17COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O4342.1Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #18COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O4369.6Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #19COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C4399.1Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O4334.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #20COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O4415.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #21COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O4445.7Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #22COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C4448.7Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #23COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O4409.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #24COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C4410.1Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #25COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4449.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #26COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O4393.1Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #27COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O4425.8Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #28COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C4426.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #29COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O4388.8Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O4303.1Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #30COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C4389.2Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #31COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4427.0Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #32COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C4513.3Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #33COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4542.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #34COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4511.4Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #35COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O4527.8Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O4331.4Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C4353.7Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O4302.7Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O4272.4Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O4299.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C4320.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O4316.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4329.0Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O4282.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O4288.8Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C4293.1Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O4272.7Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C4265.1Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #16COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4291.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #17COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O4362.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #18COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C4353.4Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4361.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O4304.0Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4346.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #21COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O4341.0Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #22COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O4345.7Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #23COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C4369.2Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #24COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O4326.3Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #25COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C4335.4Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #26COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4362.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #27COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O4406.2Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #28COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C4404.2Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #29COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4410.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O4316.7Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #30COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4399.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #31COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O4381.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #32COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C4374.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #33COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4384.3Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #34COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4370.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #35COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4508.1Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C4323.3Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O4312.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O4317.0Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C4327.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O4302.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),4TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C4299.1Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),1TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O4906.3Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),1TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O4939.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),1TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O4920.4Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),1TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C4982.6Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),1TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4970.6Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),1TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O4938.7Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),1TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O4949.4Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O4971.6Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #10COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4991.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #11COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C5016.0Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O4951.4Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O4926.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4960.8Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C4990.2Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #16COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C5025.0Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #17COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C5000.1Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #18COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C5038.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5005.3Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O4939.3Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4991.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #21COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O4990.1Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O4942.8Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O4917.2Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4946.4Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C4980.0Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #7COC1=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](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O4998.2Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O4980.4Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #9COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O4953.7Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #1COC1=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](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O5129.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O4999.8Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5014.6Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C5053.2Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4990.6Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C5026.0Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C5056.8Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #16COC1=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](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O5114.6Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #17COC1=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](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O5101.2Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #18COC1=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](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5106.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #19COC1=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](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C5141.0Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O5061.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #20COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O5058.8Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #21COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5072.7Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #22COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C5110.3Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #23COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5048.1Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #24COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C5081.6Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #25COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C5116.1Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #26COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O5029.2Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #27COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5042.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #28COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C5076.3Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #29COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5019.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O5045.2Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #30COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C5051.1Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #31COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C5082.4Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #32COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[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)C5088.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #33COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[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)C5107.3Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #34COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[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)C5082.5Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #35COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5073.9Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5062.8Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C5100.8Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O5028.2Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O5011.4Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5027.3Semi standard non polar33892256
Peonidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C5068.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (Non-derivatized) - 70eV, Positivesplash10-0560-9323430000-d5500db28c1e93850bee2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (2 TMS) - 70eV, Positivesplash10-004i-9041238000-7c72599112e66f67d2ee2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS ("Peonidin 3-(6''-malonyl-glucoside),1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) 10V, Positive-QTOFsplash10-0udi-0000090000-37cd81eba48fe20841f22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) 20V, Positive-QTOFsplash10-0udi-0000090000-d6cd64a0e731116e1e382016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) 40V, Positive-QTOFsplash10-01ow-9821120000-5d3ca97bcf476e7eea2f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) 10V, Negative-QTOFsplash10-0002-1000090000-063c432ab3b3c1429ee82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) 20V, Negative-QTOFsplash10-052b-9100070000-0d379bdf60139b0b3e6e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) 40V, Negative-QTOFsplash10-0pb9-9510000000-61f6379a6c19d96319472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) 10V, Positive-QTOFsplash10-0uea-0008790000-b056c2b0d57fd34d1b842021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) 20V, Positive-QTOFsplash10-0udi-0019210000-0a5f1e8b86a3181479032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) 40V, Positive-QTOFsplash10-0uei-4597210000-5a1885d2e3eab3a14fc72021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID79
FooDB IDFDB000059
KNApSAcK IDNot Available
Chemspider ID30776742
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14311169
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]