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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:40:26 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041751

Secondary Accession Numbers

HMDB41751

Metabolite Identification

Common Name

Isopeonidin 3-galactoside

Description

Isopeonidin 3-galactoside 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 significant number of articles have been published on Isopeonidin 3-galactoside.

Structure

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

  Mrv0541 02271201312D          

 33 36  0  0  1  0            999 V2000
    1.4289    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  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  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 21  1  0  0  0  0
 27 11  1  1  0  0  0
 22 23  1  0  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
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  1  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
M  CHG  1  21   1
M  END

HMDB0041751
     RDKit          3D
Isopeonidin 3-galactoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    4.8632   -4.8277    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -3.4848    0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -2.5031    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -2.7506   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -1.7088   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905   -0.4168   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023    0.7834   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    1.9065   -0.8103 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.6738    3.0654   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    4.1521   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    5.3732   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    6.4413   -1.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    5.5155   -1.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    4.4424   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    4.5909   -1.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    3.2014   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419    2.0933   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    0.7978   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -0.1317   -0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -1.1058    0.0903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4452   -1.2586   -0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -1.3301   -0.6534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5430   -0.0629   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    1.0403   -0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068   -1.9685    0.6133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1479   -1.1686    1.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -2.2349    1.5666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4789   -2.4962    2.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -1.0178    1.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1434   -1.2328    2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.1800    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574   -1.1745    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -0.9559    1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -5.3133    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061   -5.3069   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174   -5.2551    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -3.8029   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402   -1.9342   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    3.9622   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658    6.6665   -2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    6.4684   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    3.9040   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078    2.1739   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -2.1139    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666   -2.0353   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302   -0.2523   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086    0.2077   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    1.5330    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285   -2.9523    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0877   -1.3473    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -3.0906    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -3.1155    3.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.0691    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -0.5423    3.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660    0.8428    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   -0.0208    1.0970 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  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
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 18  7  1  0
 29 20  1  0
 16  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 17 43  1  0
 20 44  1  1
 22 45  1  6
 23 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  6
 26 50  1  0
 27 51  1  6
 28 52  1  0
 29 53  1  1
 30 54  1  0
 31 55  1  0
 33 56  1  0
M  CHG  1   8   1
M  END

  Mrv0541 02271201312D          

 33 36  0  0  1  0            999 V2000
    1.4289    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  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  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 21  1  0  0  0  0
 27 11  1  1  0  0  0
 22 23  1  0  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
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  1  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
HMDB0041751

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-30-14-3-2-9(4-13(14)26)21-16(7-11-12(25)5-10(24)6-15(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18+,19+,20-,22-/m1/s1

> <INCHI_KEY>
CNTWHHYMFNSRNJ-VRRLNDPFSA-O

> <FORMULA>
C22H23O11

> <MOLECULAR_WEIGHT>
463.4114

> <EXACT_MASS>
463.124036578

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.20362856734003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.41869999999999963

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.5846623608528665

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.399039990648554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
182.44

> <JCHEM_REFRACTIVITY>
120.73979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041751
     RDKit          3D
Isopeonidin 3-galactoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    4.8632   -4.8277    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -3.4848    0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -2.5031    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -2.7506   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -1.7088   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905   -0.4168   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023    0.7834   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    1.9065   -0.8103 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.6738    3.0654   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    4.1521   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    5.3732   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    6.4413   -1.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    5.5155   -1.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    4.4424   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    4.5909   -1.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    3.2014   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419    2.0933   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    0.7978   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -0.1317   -0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -1.1058    0.0903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4452   -1.2586   -0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -1.3301   -0.6534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5430   -0.0629   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    1.0403   -0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068   -1.9685    0.6133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1479   -1.1686    1.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -2.2349    1.5666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4789   -2.4962    2.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -1.0178    1.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1434   -1.2328    2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.1800    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574   -1.1745    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -0.9559    1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -5.3133    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061   -5.3069   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174   -5.2551    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -3.8029   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402   -1.9342   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    3.9622   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658    6.6665   -2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    6.4684   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    3.9040   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078    2.1739   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -2.1139    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666   -2.0353   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302   -0.2523   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086    0.2077   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    1.5330    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285   -2.9523    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0877   -1.3473    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -3.0906    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -3.1155    3.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.0691    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -0.5423    3.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660    0.8428    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   -0.0208    1.0970 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  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
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 18  7  1  0
 29 20  1  0
 16  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 17 43  1  0
 20 44  1  1
 22 45  1  6
 23 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  6
 26 50  1  0
 27 51  1  6
 28 52  1  0
 29 53  1  1
 30 54  1  0
 31 55  1  0
 33 56  1  0
M  CHG  1   8   1
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0       2.667   3.710   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   4.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.020   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   6.790   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   6.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   4.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   3.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   3.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   2.170   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   1.400   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001   1.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   2.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   1.400   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.668  -0.140   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.002   2.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002   3.710   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.336   4.480   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.668   4.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   3.710   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001   4.480   0.000  0.00  0.00           O+1
HETATM   22  O   UNK     0      -2.667  -0.910   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667  -2.450   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -3.220   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -2.450   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -0.910   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -0.140   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334  -0.140   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334  -3.220   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334  -4.760   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.001  -3.220   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.001  -4.760   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.667   8.330   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   33                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   27                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   13   21                                                  
CONECT   21   20    9                                                       
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   11   26   22                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31                                                            
CONECT   33    4                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0041751
HETATM    1  C1  UNL     1       4.863  -4.828   0.821  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.830  -3.485   0.743  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.010  -2.503   0.405  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.732  -2.751  -0.068  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.913  -1.709  -0.408  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.290  -0.417  -0.307  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.502   0.783  -0.527  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.182   1.906  -0.810  1.00  0.00           O1+
HETATM    9  C7  UNL     1       1.674   3.065  -1.032  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.501   4.152  -1.314  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.918   5.373  -1.543  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.788   6.441  -1.825  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.555   5.515  -1.494  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.290   4.442  -1.214  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.646   4.591  -1.167  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.300   3.201  -0.981  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.442   2.093  -0.696  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.143   0.798  -0.447  1.00  0.00           C  
HETATM   19  O5  UNL     1      -0.670  -0.132  -0.185  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.520  -1.106   0.090  1.00  0.00           C  
HETATM   21  O6  UNL     1      -2.445  -1.259  -0.918  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.758  -1.330  -0.653  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.543  -0.063  -0.942  1.00  0.00           C  
HETATM   24  O7  UNL     1      -4.156   1.040  -0.250  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.207  -1.968   0.613  1.00  0.00           C  
HETATM   26  O8  UNL     1      -5.148  -1.169   1.298  1.00  0.00           O  
HETATM   27  C19 UNL     1      -3.054  -2.235   1.567  1.00  0.00           C  
HETATM   28  O9  UNL     1      -3.479  -2.496   2.843  1.00  0.00           O  
HETATM   29  C20 UNL     1      -2.173  -1.018   1.476  1.00  0.00           C  
HETATM   30  O10 UNL     1      -1.143  -1.233   2.417  1.00  0.00           O  
HETATM   31  C21 UNL     1       3.597  -0.180   0.174  1.00  0.00           C  
HETATM   32  C22 UNL     1       4.457  -1.175   0.530  1.00  0.00           C  
HETATM   33  O11 UNL     1       5.745  -0.956   1.009  1.00  0.00           O  
HETATM   34  H1  UNL     1       4.201  -5.313   1.595  1.00  0.00           H  
HETATM   35  H2  UNL     1       4.506  -5.307  -0.144  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.917  -5.255   0.938  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.389  -3.803  -0.169  1.00  0.00           H  
HETATM   38  H5  UNL     1       0.940  -1.934  -0.826  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.564   3.962  -1.331  1.00  0.00           H  
HETATM   40  H7  UNL     1       3.066   6.666  -2.755  1.00  0.00           H  
HETATM   41  H8  UNL     1       0.089   6.468  -1.670  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.307   3.904  -0.985  1.00  0.00           H  
HETATM   43  H10 UNL     1      -1.508   2.174  -0.648  1.00  0.00           H  
HETATM   44  H11 UNL     1      -1.016  -2.114   0.159  1.00  0.00           H  
HETATM   45  H12 UNL     1      -4.167  -2.035  -1.470  1.00  0.00           H  
HETATM   46  H13 UNL     1      -5.630  -0.252  -0.752  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.509   0.208  -2.042  1.00  0.00           H  
HETATM   48  H15 UNL     1      -4.905   1.533   0.215  1.00  0.00           H  
HETATM   49  H16 UNL     1      -4.728  -2.952   0.484  1.00  0.00           H  
HETATM   50  H17 UNL     1      -6.088  -1.347   0.986  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.491  -3.091   1.124  1.00  0.00           H  
HETATM   52  H19 UNL     1      -2.817  -3.116   3.275  1.00  0.00           H  
HETATM   53  H20 UNL     1      -2.636  -0.069   1.696  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.217  -0.542   3.149  1.00  0.00           H  
HETATM   55  H22 UNL     1       3.966   0.843   0.277  1.00  0.00           H  
HETATM   56  H23 UNL     1       6.053  -0.021   1.097  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   37
CONECT    5    6    6   38
CONECT    6    7   31
CONECT    7    8    8   18
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   39
CONECT   11   12   13   13
CONECT   12   40
CONECT   13   14   41
CONECT   14   15   16   16
CONECT   15   42
CONECT   16   17
CONECT   17   18   18   43
CONECT   18   19
CONECT   19   20
CONECT   20   21   29   44
CONECT   21   22
CONECT   22   23   25   45
CONECT   23   24   46   47
CONECT   24   48
CONECT   25   26   27   49
CONECT   26   50
CONECT   27   28   29   51
CONECT   28   52
CONECT   29   30   53
CONECT   30   54
CONECT   31   32   32   55
CONECT   32   33
CONECT   33   56
END

HMDB0041751
     RDKit          3D
Isopeonidin 3-galactoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    4.8632   -4.8277    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -3.4848    0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -2.5031    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -2.7506   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -1.7088   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905   -0.4168   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023    0.7834   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    1.9065   -0.8103 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.6738    3.0654   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    4.1521   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    5.3732   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    6.4413   -1.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    5.5155   -1.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    4.4424   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    4.5909   -1.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    3.2014   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419    2.0933   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    0.7978   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -0.1317   -0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -1.1058    0.0903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4452   -1.2586   -0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -1.3301   -0.6534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5430   -0.0629   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    1.0403   -0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068   -1.9685    0.6133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1479   -1.1686    1.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -2.2349    1.5666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4789   -2.4962    2.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -1.0178    1.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1434   -1.2328    2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.1800    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574   -1.1745    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -0.9559    1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -5.3133    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061   -5.3069   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174   -5.2551    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -3.8029   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402   -1.9342   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    3.9622   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658    6.6665   -2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    6.4684   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    3.9040   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078    2.1739   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -2.1139    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666   -2.0353   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302   -0.2523   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086    0.2077   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    1.5330    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285   -2.9523    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0877   -1.3473    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -3.0906    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -3.1155    3.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.0691    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -0.5423    3.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660    0.8428    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   -0.0208    1.0970 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  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
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 18  7  1  0
 29 20  1  0
 16  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 17 43  1  0
 20 44  1  1
 22 45  1  6
 23 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  6
 26 50  1  0
 27 51  1  6
 28 52  1  0
 29 53  1  1
 30 54  1  0
 31 55  1  0
 33 56  1  0
M  CHG  1   8   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isopeonidin 3-O-galactoside	HMDB

Chemical Formula

C₂₂H₂₃O₁₁

Average Molecular Weight

463.4114

Monoisotopic Molecular Weight

463.124036578

IUPAC Name

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C22H22O11/c1-30-14-3-2-9(4-13(14)26)21-16(7-11-12(25)5-10(24)6-15(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18+,19+,20-,22-/m1/s1

InChI Key

CNTWHHYMFNSRNJ-VRRLNDPFSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
4p-methoxyflavonoid-skeleton
7-hydroxyflavonoid
Hydroxyflavonoid
5-hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
1-benzopyran
Benzopyran
Methoxybenzene
Phenoxy compound
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Heteroaromatic compound
Secondary alcohol
Polyol
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Primary alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041751)
Cytoplasm (HMDB: HMDB0041751)

Source

Exogenous

Exogenous (HMDB: HMDB0041751)

Food

Food (HMDB: HMDB0041751)

Endogenous

Plant

Plant (HMDB: HMDB0041751)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041751)

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	0.51 g/L	ALOGPS
logP	0.62	ALOGPS
logP	0.42	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	182.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	120.74 m³·mol⁻¹	ChemAxon
Polarizability	45.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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]+	205.098	31661259
DarkChem	[M-H]-	199.067	31661259
DeepCCS	[M+H]+	197.239	30932474
DeepCCS	[M-H]-	195.414	30932474
DeepCCS	[M-2H]-	228.657	30932474
DeepCCS	[M+Na]+	202.845	30932474
AllCCS	[M+H]+	207.4	32859911
AllCCS	[M+H-H2O]+	205.1	32859911
AllCCS	[M+NH4]+	209.5	32859911
AllCCS	[M+Na]+	210.1	32859911
AllCCS	[M-H]-	205.2	32859911
AllCCS	[M+Na-2H]-	205.8	32859911
AllCCS	[M+HCOO]-	206.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isopeonidin 3-galactoside	COC1=C(O)C=C(C=C1)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1	6000.1	Standard polar	33892256
Isopeonidin 3-galactoside	COC1=C(O)C=C(C=C1)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1	4449.0	Standard non polar	33892256
Isopeonidin 3-galactoside	COC1=C(O)C=C(C=C1)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1	4452.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isopeonidin 3-galactoside,1TMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4228.6	Semi standard non polar	33892256
Isopeonidin 3-galactoside,1TMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]2O)C=C1O	4179.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,1TMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4190.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,1TMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4196.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,1TMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4219.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,1TMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C1O	4202.1	Semi standard non polar	33892256
Isopeonidin 3-galactoside,1TMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C1O	4224.0	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4056.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #10	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4026.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #11	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4047.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #12	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	3986.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #13	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	3990.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #14	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4018.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #15	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4025.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #16	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	3975.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #17	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	3979.1	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #18	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4039.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #19	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	3999.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4063.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #20	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4003.9	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #21	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C1O	4019.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4055.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4063.9	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4061.4	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4086.6	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #7	COC1=CC=C(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](O)[C@H]2O)C=C1O	3993.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #8	COC1=CC=C(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](O)[C@H]2O)C=C1O	3995.4	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TMS,isomer #9	COC1=CC=C(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](O)[C@H]2O)C=C1O	4043.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	3932.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #10	COC1=CC=C(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](O)[C@H]2O)C=C1O[Si](C)(C)C	3971.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #11	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3940.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #12	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3968.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #13	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3960.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #14	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3961.6	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #15	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3973.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #16	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]2O)C=C1O	3857.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #17	COC1=CC=C(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](O)[C@H]2O)C=C1O	3872.1	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #18	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O)C=C1O	3833.6	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #19	COC1=CC=C(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](O)[C@H]2O[Si](C)(C)C)C=C1O	3855.0	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #2	COC1=CC=C(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](O)[C@H]2O)C=C1O[Si](C)(C)C	3899.0	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #20	COC1=CC=C(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](O)[C@H]2O)C=C1O	3867.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #21	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O)C=C1O	3830.6	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #22	COC1=CC=C(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](O)[C@H]2O[Si](C)(C)C)C=C1O	3853.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #23	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O)C=C1O	3926.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #24	COC1=CC=C(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](O)[C@H]2O[Si](C)(C)C)C=C1O	3957.4	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #25	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	3921.4	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #26	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	3874.0	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #27	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	3854.0	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #28	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	3851.6	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #29	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	3847.0	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	3906.0	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #30	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	3847.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #31	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	3940.0	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #32	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	3862.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #33	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	3857.1	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #34	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	3853.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #35	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	3882.1	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3884.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3914.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #6	COC1=CC=C(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](O)[C@H]2O)C=C1O[Si](C)(C)C	3888.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	3897.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #8	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3878.9	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TMS,isomer #9	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3906.4	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	3845.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #10	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3852.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #11	COC1=CC=C(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](O)[C@H]2O)C=C1O[Si](C)(C)C	3838.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #12	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3808.6	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #13	COC1=CC=C(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](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3829.9	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #14	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3835.9	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #15	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3832.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #16	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3837.4	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #17	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3906.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #18	COC1=CC=C(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](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3926.1	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #19	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3898.9	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	3855.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #20	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3928.9	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #21	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	3818.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #22	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	3805.1	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #23	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	3812.6	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #24	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O)C=C1O	3820.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #25	COC1=CC=C(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](O)[C@H]2O[Si](C)(C)C)C=C1O	3830.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #26	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	3807.6	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #27	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O)C=C1O	3804.1	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #28	COC1=CC=C(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](O)[C@H]2O[Si](C)(C)C)C=C1O	3817.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #29	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	3792.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3844.4	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #30	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	3925.1	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #31	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	3832.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #32	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	3828.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #33	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	3842.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #34	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	3826.6	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #35	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	3821.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3858.6	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #5	COC1=CC=C(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](O)[C@H]2O)C=C1O[Si](C)(C)C	3857.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #6	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3825.6	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #7	COC1=CC=C(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](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3847.4	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #8	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3852.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,4TMS,isomer #9	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3847.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	3833.0	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #10	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3858.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #11	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3834.9	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #12	COC1=CC=C(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](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3839.9	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #13	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3822.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #14	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3847.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #15	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3906.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #16	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	3813.1	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #17	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	3817.1	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #18	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	3796.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #19	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	3850.4	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3821.6	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #20	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	3832.9	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #21	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	3818.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3825.6	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3849.1	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3837.6	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3836.9	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #7	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3853.1	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #8	COC1=CC=C(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](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3854.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,5TMS,isomer #9	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3837.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,6TMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3853.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,6TMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3846.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,6TMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3837.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,6TMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3859.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,6TMS,isomer #5	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3881.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,6TMS,isomer #6	COC1=CC=C(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](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3869.4	Semi standard non polar	33892256
Isopeonidin 3-galactoside,6TMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[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)C=C1O	3829.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,1TBDMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4501.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,1TBDMS,isomer #2	COC1=CC=C(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](O)[C@H]2O)C=C1O	4471.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,1TBDMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	4465.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,1TBDMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	4465.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,1TBDMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4489.4	Semi standard non polar	33892256
Isopeonidin 3-galactoside,1TBDMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C1O	4457.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,1TBDMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C1O	4477.1	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4576.1	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #10	COC1=CC=C(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](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	4497.0	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #11	COC1=CC=C(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](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4527.4	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #12	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	4535.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #13	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	4516.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #14	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	4505.6	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #15	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4526.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #16	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	4525.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #17	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	4509.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #18	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4535.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #19	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4543.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4552.9	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #20	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4524.6	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #21	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C1O	4575.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #3	COC1=CC=C(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](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4545.0	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4555.1	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4546.4	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4568.4	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #7	COC1=CC=C(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](O)[C@H]2O)C=C1O	4530.4	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #8	COC1=CC=C(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](O)[C@H]2O)C=C1O	4507.1	Semi standard non polar	33892256
Isopeonidin 3-galactoside,2TBDMS,isomer #9	COC1=CC=C(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](O)[C@H]2O)C=C1O	4516.9	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4719.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #10	COC1=CC=C(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](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4604.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #11	COC1=CC=C(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](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4584.9	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #12	COC1=CC=C(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](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4613.0	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #13	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4604.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #14	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4618.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #15	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4629.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #16	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]2O)C=C1O	4670.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #17	COC1=CC=C(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](O)[C@H]2O)C=C1O	4606.0	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #18	COC1=CC=C(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](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	4582.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #19	COC1=CC=C(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](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4610.0	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #2	COC1=CC=C(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](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4650.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #20	COC1=CC=C(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](O)[C@H]2O)C=C1O	4578.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #21	COC1=CC=C(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](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	4554.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #22	COC1=CC=C(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](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4585.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #23	COC1=CC=C(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](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	4565.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #24	COC1=CC=C(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](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4597.0	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #25	COC1=CC=C(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](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4560.6	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #26	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	4695.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #27	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	4601.0	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #28	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4612.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #29	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	4573.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4664.3	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #30	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4587.9	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #31	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4582.7	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #32	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	4682.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #33	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4617.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #34	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4593.8	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #35	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4696.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4652.2	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4669.9	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #6	COC1=CC=C(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](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4620.5	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4638.4	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #8	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4626.6	Semi standard non polar	33892256
Isopeonidin 3-galactoside,3TBDMS,isomer #9	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4645.8	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 - Isopeonidin 3-galactoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9202500000-bbcf2e1db0ca51fa194f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-galactoside GC-MS (3 TMS) - 70eV, Positive	splash10-08fr-6200009000-03ded38a9a7024102a71	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-galactoside 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 - Isopeonidin 3-galactoside 10V, Positive-QTOF	splash10-0udj-0079400000-d1c25e4012777c91ebb7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-galactoside 20V, Positive-QTOF	splash10-0uk9-0298000000-7f9efe7a74743f249ef6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-galactoside 40V, Positive-QTOF	splash10-00di-1891000000-4138b131fe0c83621e87	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-galactoside 10V, Positive-QTOF	splash10-0w29-0007900000-3e8760eab1a56c6430d2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-galactoside 20V, Positive-QTOF	splash10-0udi-1019300000-d0807a052285b005fdd6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-galactoside 40V, Positive-QTOF	splash10-0udl-4095200000-0f526fd3c49f3b51e953	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029921

KNApSAcK ID

Not Available

Chemspider ID

30777637

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753199

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

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 ]

Showing metabocard for Isopeonidin 3-galactoside (HMDB0041751)

MOL for HMDB0041751 (Isopeonidin 3-galactoside)

3D MOL for HMDB0041751 (Isopeonidin 3-galactoside)

3D SDF for HMDB0041751 (Isopeonidin 3-galactoside)

3D-SDF for HMDB0041751 (Isopeonidin 3-galactoside)

PDB for HMDB0041751 (Isopeonidin 3-galactoside)

3D PDB for HMDB0041751 (Isopeonidin 3-galactoside)

SMILES for HMDB0041751 (Isopeonidin 3-galactoside)

INCHI for HMDB0041751 (Isopeonidin 3-galactoside)

Structure for HMDB0041751 (Isopeonidin 3-galactoside)

3D Structure for HMDB0041751 (Isopeonidin 3-galactoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra