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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:36:13 UTC

Update Date

2022-03-07 02:57:08 UTC

HMDB ID

HMDB0041684

Secondary Accession Numbers

HMDB41684

Metabolite Identification

Common Name

4'-O-Methyldelphinidin 3-O-beta-D-glucoside

Description

4'-O-Methyldelphinidin 3-O-beta-D-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 significant number of articles have been published on 4'-O-Methyldelphinidin 3-O-beta-D-glucoside.

Structure

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

  Mrv0541 02271201332D          

 34 37  0  0  0  0            999 V2000
   -0.7304   -0.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    2.4282    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1593    2.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    0.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    4.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    3.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    2.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    3.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -0.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -1.2843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1275   -1.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8420   -1.2843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8420   -0.4593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1275   -0.0468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5564   -0.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -1.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 28 13  1  1  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
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  CHG  1  11   1
M  END

HMDB0041684
     RDKit          3D
4'-O-Methyldelphinidin 3-O-beta-D-glucoside
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.6815    3.6892    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349    3.6074    2.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    2.5002    2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    2.6996    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    3.9668    0.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    1.6678    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    0.4117    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -0.7614    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -1.9486    1.5951 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.9593   -3.0704    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -4.2539    1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -5.4196    1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -6.6242    2.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -5.4666    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -4.2687    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -4.2661   -0.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -3.0945    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -1.8736    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -0.6782    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    0.4479   -0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718    0.7200   -0.7661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5250    0.2675   -2.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    0.0293   -2.5191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8101   -0.8887   -3.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -1.2016   -4.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    1.3825   -2.8219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7571    1.2475   -3.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250    2.2148   -1.5835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7585    3.5427   -1.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968    2.1210   -0.8660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2908    2.7491    0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    0.2262    2.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    1.2456    2.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    1.0016    3.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312    2.6696    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5381    4.1896    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688    4.2165    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    4.7079    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    1.9038    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -4.1686    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -6.5913    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485   -6.3775    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -3.6265   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -1.8955   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    0.0667   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -0.4172   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963   -0.4141   -4.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -1.8102   -3.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846   -1.2115   -3.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    1.8879   -3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303    2.1795   -3.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179    1.8408   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    3.5949   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    2.7032   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288    3.6322    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -0.7431    2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.7407    3.7279 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 19  8  1  0
 30 21  1  0
 17 10  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 18 44  1  0
 21 45  1  1
 23 46  1  1
 24 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  6
 27 51  1  0
 28 52  1  1
 29 53  1  0
 30 54  1  6
 31 55  1  0
 32 56  1  0
 34 57  1  0
M  CHG  1   9   1
M  END

  Mrv0541 02271201332D          

 34 37  0  0  0  0            999 V2000
   -0.7304   -0.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    2.4282    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1593    2.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    0.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    4.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    3.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    2.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    3.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -0.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -1.2843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1275   -1.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8420   -1.2843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8420   -0.4593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1275   -0.0468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5564   -0.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -1.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 28 13  1  1  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
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
HMDB0041684

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-21-12(26)2-8(3-13(21)27)20-15(6-10-11(25)4-9(24)5-14(10)32-20)33-22-19(30)18(29)17(28)16(7-23)34-22/h2-6,16-19,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,17-,18+,19-,22-/m1/s1

> <INCHI_KEY>
JMQNGULBWFJHCJ-NFSXTHTRSA-O

> <FORMULA>
C22H23O12

> <MOLECULAR_WEIGHT>
479.4108

> <EXACT_MASS>
479.1189512

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.17255599001567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.1343000000000003

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.576276841954222

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3968959855342336

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
202.67

> <JCHEM_REFRACTIVITY>
122.72069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041684
     RDKit          3D
4'-O-Methyldelphinidin 3-O-beta-D-glucoside
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.6815    3.6892    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349    3.6074    2.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    2.5002    2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    2.6996    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    3.9668    0.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    1.6678    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    0.4117    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -0.7614    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -1.9486    1.5951 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.9593   -3.0704    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -4.2539    1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -5.4196    1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -6.6242    2.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -5.4666    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -4.2687    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -4.2661   -0.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -3.0945    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -1.8736    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -0.6782    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    0.4479   -0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718    0.7200   -0.7661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5250    0.2675   -2.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    0.0293   -2.5191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8101   -0.8887   -3.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -1.2016   -4.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    1.3825   -2.8219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7571    1.2475   -3.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250    2.2148   -1.5835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7585    3.5427   -1.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968    2.1210   -0.8660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2908    2.7491    0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    0.2262    2.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    1.2456    2.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    1.0016    3.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312    2.6696    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5381    4.1896    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688    4.2165    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    4.7079    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    1.9038    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -4.1686    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -6.5913    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485   -6.3775    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -3.6265   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -1.8955   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    0.0667   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -0.4172   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963   -0.4141   -4.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -1.8102   -3.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846   -1.2115   -3.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    1.8879   -3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303    2.1795   -3.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179    1.8408   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    3.5949   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    2.7032   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288    3.6322    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -0.7431    2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.7407    3.7279 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 19  8  1  0
 30 21  1  0
 17 10  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 18 44  1  0
 21 45  1  1
 23 46  1  1
 24 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  6
 27 51  1  0
 28 52  1  1
 29 53  1  0
 30 54  1  6
 31 55  1  0
 32 56  1  0
 34 57  1  0
M  CHG  1   9   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      -1.363  -0.087   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.363   1.453   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.697   2.223   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.697   3.763   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.363   4.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.030   3.763   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.030   2.223   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.304   1.453   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.638   2.223   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.638   3.763   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.304   4.533   0.000  0.00  0.00           O+1
HETATM   12  O   UNK     0      -4.031   4.533   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.971   1.453   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.305   8.383   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.305   6.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.971   6.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.971   4.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.305   3.763   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.639   4.533   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.972   3.763   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.639   6.073   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.972   6.843   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.638  -0.857   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.638  -2.397   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.971  -3.167   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.305  -2.397   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.305  -0.857   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.971  -0.087   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.639  -0.087   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.639  -3.167   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.971  -4.707   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.304  -3.167   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.304  -4.707   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.306   6.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   17                                                  
CONECT   11    6   10                                                       
CONECT   12    4                                                            
CONECT   13    9   28                                                       
CONECT   14   15                                                            
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   10   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   15   19   22                                                  
CONECT   22   21   34                                                       
CONECT   23   24   28                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   13   27   23                                                  
CONECT   29   27                                                            
CONECT   30   26                                                            
CONECT   31   25                                                            
CONECT   32   24   33                                                       
CONECT   33   32                                                            
CONECT   34   22                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0041684
HETATM    1  C1  UNL     1       5.682   3.689   1.590  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.535   3.607   2.440  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.711   2.500   2.147  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.633   2.700   1.322  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.346   3.967   0.788  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.754   1.668   0.962  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.958   0.412   1.436  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.154  -0.761   1.134  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.584  -1.949   1.595  1.00  0.00           O1+
HETATM   10  C7  UNL     1       0.959  -3.070   1.385  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.509  -4.254   1.898  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.837  -5.420   1.641  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.368  -6.624   2.140  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.327  -5.467   0.918  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.876  -4.269   0.409  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.007  -4.266  -0.295  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.209  -3.095   0.664  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.684  -1.874   0.175  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.015  -0.678   0.413  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.489   0.448  -0.087  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.672   0.720  -0.766  1.00  0.00           C  
HETATM   22  O7  UNL     1      -1.525   0.267  -2.124  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.869   0.029  -2.519  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.810  -0.889  -3.716  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.079  -1.202  -4.159  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.453   1.382  -2.822  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.757   1.247  -3.288  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.425   2.215  -1.584  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.758   3.543  -1.865  1.00  0.00           O  
HETATM   30  C20 UNL     1      -2.097   2.121  -0.866  1.00  0.00           C  
HETATM   31  O11 UNL     1      -2.291   2.749   0.376  1.00  0.00           O  
HETATM   32  C21 UNL     1       3.064   0.226   2.279  1.00  0.00           C  
HETATM   33  C22 UNL     1       3.929   1.246   2.633  1.00  0.00           C  
HETATM   34  O12 UNL     1       5.014   1.002   3.478  1.00  0.00           O  
HETATM   35  H1  UNL     1       6.031   2.670   1.301  1.00  0.00           H  
HETATM   36  H2  UNL     1       6.538   4.190   2.052  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.369   4.217   0.678  1.00  0.00           H  
HETATM   38  H4  UNL     1       2.978   4.708   1.041  1.00  0.00           H  
HETATM   39  H5  UNL     1       0.946   1.904   0.320  1.00  0.00           H  
HETATM   40  H6  UNL     1       2.423  -4.169   2.460  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.221  -6.591   2.668  1.00  0.00           H  
HETATM   42  H8  UNL     1      -0.849  -6.377   0.718  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.678  -3.627  -0.565  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.592  -1.895  -0.380  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.470   0.067  -0.368  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.372  -0.417  -1.662  1.00  0.00           H  
HETATM   47  H13 UNL     1      -2.196  -0.414  -4.515  1.00  0.00           H  
HETATM   48  H14 UNL     1      -2.278  -1.810  -3.406  1.00  0.00           H  
HETATM   49  H15 UNL     1      -4.685  -1.211  -3.351  1.00  0.00           H  
HETATM   50  H16 UNL     1      -2.847   1.888  -3.615  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.030   2.180  -3.534  1.00  0.00           H  
HETATM   52  H18 UNL     1      -4.218   1.841  -0.887  1.00  0.00           H  
HETATM   53  H19 UNL     1      -4.769   3.595  -1.939  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.335   2.703  -1.470  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.829   3.632   0.302  1.00  0.00           H  
HETATM   56  H22 UNL     1       3.282  -0.743   2.694  1.00  0.00           H  
HETATM   57  H23 UNL     1       5.635   1.741   3.728  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5    6
CONECT    5   38
CONECT    6    7    7   39
CONECT    7    8   32
CONECT    8    9    9   19
CONECT    9   10
CONECT   10   11   11   17
CONECT   11   12   40
CONECT   12   13   14   14
CONECT   13   41
CONECT   14   15   42
CONECT   15   16   17   17
CONECT   16   43
CONECT   17   18
CONECT   18   19   19   44
CONECT   19   20
CONECT   20   21
CONECT   21   22   30   45
CONECT   22   23
CONECT   23   24   26   46
CONECT   24   25   47   48
CONECT   25   49
CONECT   26   27   28   50
CONECT   27   51
CONECT   28   29   30   52
CONECT   29   53
CONECT   30   31   54
CONECT   31   55
CONECT   32   33   33   56
CONECT   33   34
CONECT   34   57
END

HMDB0041684
     RDKit          3D
4'-O-Methyldelphinidin 3-O-beta-D-glucoside
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.6815    3.6892    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349    3.6074    2.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    2.5002    2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    2.6996    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    3.9668    0.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    1.6678    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    0.4117    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -0.7614    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -1.9486    1.5951 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.9593   -3.0704    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -4.2539    1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -5.4196    1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -6.6242    2.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -5.4666    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -4.2687    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -4.2661   -0.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -3.0945    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -1.8736    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -0.6782    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    0.4479   -0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718    0.7200   -0.7661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5250    0.2675   -2.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    0.0293   -2.5191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8101   -0.8887   -3.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -1.2016   -4.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    1.3825   -2.8219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7571    1.2475   -3.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250    2.2148   -1.5835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7585    3.5427   -1.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968    2.1210   -0.8660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2908    2.7491    0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    0.2262    2.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    1.2456    2.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    1.0016    3.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312    2.6696    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5381    4.1896    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688    4.2165    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    4.7079    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    1.9038    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -4.1686    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -6.5913    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485   -6.3775    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -3.6265   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -1.8955   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    0.0667   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -0.4172   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963   -0.4141   -4.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -1.8102   -3.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846   -1.2115   -3.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    1.8879   -3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303    2.1795   -3.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179    1.8408   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    3.5949   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    2.7032   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288    3.6322    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -0.7431    2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.7407    3.7279 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 19  8  1  0
 30 21  1  0
 17 10  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 18 44  1  0
 21 45  1  1
 23 46  1  1
 24 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  6
 27 51  1  0
 28 52  1  1
 29 53  1  0
 30 54  1  6
 31 55  1  0
 32 56  1  0
 34 57  1  0
M  CHG  1   9   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-O-Methyldelphinidin 3-O-b-D-glucoside	Generator
4'-O-Methyldelphinidin 3-O-β-D-glucoside	Generator

Chemical Formula

C₂₂H₂₃O₁₂

Average Molecular Weight

479.4108

Monoisotopic Molecular Weight

479.1189512

IUPAC Name

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

Traditional Name

2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,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=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C22H22O12/c1-31-21-12(26)2-8(3-13(21)27)20-15(6-10-11(25)4-9(24)5-14(10)32-20)33-22-19(30)18(29)17(28)16(7-23)34-22/h2-6,16-19,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,17-,18+,19-,22-/m1/s1

InChI Key

JMQNGULBWFJHCJ-NFSXTHTRSA-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
Hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Resorcinol
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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: HMDB0041684)
Cytoplasm (HMDB: HMDB0041684)

Source

Exogenous

Exogenous (HMDB: HMDB0041684)

Food

Food (HMDB: HMDB0041684)

Endogenous

Plant

Plant (HMDB: HMDB0041684)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041684)

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	0.57 g/L	ALOGPS
logP	1.02	ALOGPS
logP	0.13	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	202.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.72 m³·mol⁻¹	ChemAxon
Polarizability	46.17 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]+	209.275	31661259
DarkChem	[M-H]-	203.72	31661259
DeepCCS	[M+H]+	195.732	30932474
DeepCCS	[M-H]-	193.907	30932474
DeepCCS	[M-2H]-	227.148	30932474
DeepCCS	[M+Na]+	201.404	30932474
AllCCS	[M+H]+	209.1	32859911
AllCCS	[M+H-H2O]+	206.9	32859911
AllCCS	[M+NH4]+	211.1	32859911
AllCCS	[M+Na]+	211.7	32859911
AllCCS	[M-H]-	207.4	32859911
AllCCS	[M+Na-2H]-	208.1	32859911
AllCCS	[M+HCOO]-	209.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-O-Methyldelphinidin 3-O-beta-D-glucoside	COC1=C(O)C=C(C=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	6728.0	Standard polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside	COC1=C(O)C=C(C=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4505.6	Standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside	COC1=C(O)C=C(C=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4495.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,1TMS,isomer #1	COC1=C(O)C=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	4350.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,1TMS,isomer #2	COC1=C(O)C=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	4375.1	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,1TMS,isomer #3	COC1=C(O)C=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	4356.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,1TMS,isomer #4	COC1=C(O)C=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	4326.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,1TMS,isomer #5	COC1=C(O)C=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	4331.1	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,1TMS,isomer #6	COC1=C(O)C=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	4343.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,1TMS,isomer #7	COC1=C(O)C=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	4365.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=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	4268.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #10	COC1=C(O)C=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	4149.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #11	COC1=C(O)C=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	4143.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #12	COC1=C(O)C=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	4168.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #13	COC1=C(O)C=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	4172.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #14	COC1=C(O)C=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	4153.4	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #15	COC1=C(O)C=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	4151.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #16	COC1=C(O)C=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	4174.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #17	COC1=C(O)C=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	4206.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #18	COC1=C(O)C=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	4187.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #19	COC1=C(O)C=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	4214.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #2	COC1=C(O)C=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	4192.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #20	COC1=C(O)C=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	4202.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #21	COC1=C(O)C=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	4206.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #22	COC1=C(O)C=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	4224.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #3	COC1=C(O)C=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	4199.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #4	COC1=C(O)C=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	4206.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #5	COC1=C(O)C=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	4203.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #6	COC1=C(O)C=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	4207.4	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #7	COC1=C(O)C=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	4230.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #8	COC1=C(O)C=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	4182.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TMS,isomer #9	COC1=C(O)C=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	4167.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=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	4100.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #10	COC1=C(O)C=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	3999.7	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #11	COC1=C(O)C=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	4033.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #12	COC1=C(O)C=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	4040.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #13	COC1=C(O)C=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	4022.7	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #14	COC1=C(O)C=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	4007.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #15	COC1=C(O)C=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	4040.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #16	COC1=C(O)C=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	4113.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #17	COC1=C(O)C=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	4074.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #18	COC1=C(O)C=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	4113.4	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #19	COC1=C(O)C=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	4077.1	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=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	4103.4	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #20	COC1=C(O)C=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	4080.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #21	COC1=C(O)C=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	4093.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #22	COC1=C(O)C=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	4016.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #23	COC1=C(O)C=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	4010.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #24	COC1=C(O)C=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	4004.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #25	COC1=C(O)C=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	4017.9	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #26	COC1=C(O)C=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	4034.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #27	COC1=C(O)C=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	3990.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #28	COC1=C(O)C=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	4022.4	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #29	COC1=C(O)C=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	3995.9	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=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	4141.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #30	COC1=C(O)C=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	3995.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #31	COC1=C(O)C=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	4004.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #32	COC1=C(O)C=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	4038.1	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #33	COC1=C(O)C=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	3993.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #34	COC1=C(O)C=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	4031.1	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #35	COC1=C(O)C=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	3995.7	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #36	COC1=C(O)C=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	3999.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #37	COC1=C(O)C=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	4009.7	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #38	COC1=C(O)C=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	4083.1	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #39	COC1=C(O)C=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	4121.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=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	4131.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #40	COC1=C(O)C=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	4080.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #41	COC1=C(O)C=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	4077.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=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	4119.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=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	4148.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #7	COC1=C(O)C=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	4031.4	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #8	COC1=C(O)C=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	4039.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TMS,isomer #9	COC1=C(O)C=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	4019.9	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=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	3999.7	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #10	COC1=C(O[Si](C)(C)C)C=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	4051.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #11	COC1=C(O[Si](C)(C)C)C=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	4010.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #12	COC1=C(O[Si](C)(C)C)C=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	4047.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #13	COC1=C(O[Si](C)(C)C)C=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	4034.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #14	COC1=C(O[Si](C)(C)C)C=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	4040.9	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #15	COC1=C(O[Si](C)(C)C)C=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	4045.7	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #16	COC1=C(O)C=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	3944.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #17	COC1=C(O)C=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	3938.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #18	COC1=C(O)C=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	3932.1	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #19	COC1=C(O)C=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	3945.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=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	4000.9	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #20	COC1=C(O)C=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	3959.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #21	COC1=C(O)C=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	3925.7	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #22	COC1=C(O)C=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	3949.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #23	COC1=C(O)C=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	3938.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #24	COC1=C(O)C=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	3938.1	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #25	COC1=C(O)C=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	3943.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #26	COC1=C(O)C=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	3943.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #27	COC1=C(O)C=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	3910.1	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #28	COC1=C(O)C=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	3934.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #29	COC1=C(O)C=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	3924.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=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	3990.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #30	COC1=C(O)C=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	3925.9	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #31	COC1=C(O)C=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	3931.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #32	COC1=C(O)C=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	4005.4	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #33	COC1=C(O)C=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	4032.4	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #34	COC1=C(O)C=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	4000.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #35	COC1=C(O)C=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	4017.4	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #36	COC1=C(O)C=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	3946.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #37	COC1=C(O)C=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	3930.9	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #38	COC1=C(O)C=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	3943.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #39	COC1=C(O)C=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	3959.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=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	3967.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #40	COC1=C(O)C=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	3958.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #41	COC1=C(O)C=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	3950.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #42	COC1=C(O)C=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	3944.1	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #43	COC1=C(O)C=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	3964.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #44	COC1=C(O)C=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	3932.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #45	COC1=C(O)C=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	3954.9	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #46	COC1=C(O)C=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	3929.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #47	COC1=C(O)C=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	3954.7	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #48	COC1=C(O)C=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	3918.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #49	COC1=C(O)C=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	3941.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=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	3992.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #50	COC1=C(O)C=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	4023.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=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	3983.1	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #7	COC1=C(O[Si](C)(C)C)C=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	3977.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #8	COC1=C(O[Si](C)(C)C)C=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	3954.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,isomer #9	COC1=C(O[Si](C)(C)C)C=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	3981.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=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	3953.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #10	COC1=C(O[Si](C)(C)C)C=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	3955.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #11	COC1=C(O[Si](C)(C)C)C=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	3954.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #12	COC1=C(O[Si](C)(C)C)C=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	3929.4	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #13	COC1=C(O[Si](C)(C)C)C=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	3944.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #14	COC1=C(O[Si](C)(C)C)C=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	3947.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #15	COC1=C(O[Si](C)(C)C)C=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	3944.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #16	COC1=C(O[Si](C)(C)C)C=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	3945.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #17	COC1=C(O[Si](C)(C)C)C=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	3988.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #18	COC1=C(O[Si](C)(C)C)C=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	4001.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #19	COC1=C(O[Si](C)(C)C)C=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	3981.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=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	3950.9	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #20	COC1=C(O[Si](C)(C)C)C=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	3999.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #21	COC1=C(O)C=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	3920.4	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #22	COC1=C(O)C=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	3910.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #23	COC1=C(O)C=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	3917.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #24	COC1=C(O)C=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	3929.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #25	COC1=C(O)C=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	3925.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #26	COC1=C(O)C=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	3921.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #27	COC1=C(O)C=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	3932.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #28	COC1=C(O)C=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	3941.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #29	COC1=C(O)C=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	3920.7	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=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	3943.1	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #30	COC1=C(O)C=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	3933.1	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #31	COC1=C(O)C=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	3916.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #32	COC1=C(O)C=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	3926.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #33	COC1=C(O)C=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	3907.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #34	COC1=C(O)C=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	3923.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #35	COC1=C(O)C=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	3977.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #36	COC1=C(O)C=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	3922.9	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #37	COC1=C(O)C=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	3935.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #38	COC1=C(O)C=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	3908.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #39	COC1=C(O)C=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	3934.4	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=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	3954.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #40	COC1=C(O)C=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	3952.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #41	COC1=C(O)C=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	3934.4	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=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	3973.7	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=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	3944.1	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #7	COC1=C(O[Si](C)(C)C)C=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	3964.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #8	COC1=C(O[Si](C)(C)C)C=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	3956.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,5TMS,isomer #9	COC1=C(O[Si](C)(C)C)C=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	3954.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,1TBDMS,isomer #1	COC1=C(O)C=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	4613.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,1TBDMS,isomer #2	COC1=C(O)C=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	4600.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,1TBDMS,isomer #3	COC1=C(O)C=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	4581.9	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,1TBDMS,isomer #4	COC1=C(O)C=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	4594.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,1TBDMS,isomer #5	COC1=C(O)C=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	4582.9	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,1TBDMS,isomer #6	COC1=C(O)C=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	4590.7	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,1TBDMS,isomer #7	COC1=C(O)C=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	4612.1	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=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	4734.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #10	COC1=C(O)C=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	4627.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #11	COC1=C(O)C=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	4623.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #12	COC1=C(O)C=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	4640.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #13	COC1=C(O)C=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	4610.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #14	COC1=C(O)C=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	4614.9	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #15	COC1=C(O)C=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	4616.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #16	COC1=C(O)C=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	4629.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #17	COC1=C(O)C=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	4628.4	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #18	COC1=C(O)C=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	4615.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #19	COC1=C(O)C=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	4640.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #2	COC1=C(O)C=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	4656.1	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #20	COC1=C(O)C=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	4617.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #21	COC1=C(O)C=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	4632.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #22	COC1=C(O)C=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	4648.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #3	COC1=C(O)C=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	4642.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #4	COC1=C(O)C=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	4647.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #5	COC1=C(O)C=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	4646.9	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #6	COC1=C(O)C=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	4643.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #7	COC1=C(O)C=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	4667.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #8	COC1=C(O)C=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	4670.4	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,2TBDMS,isomer #9	COC1=C(O)C=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	4627.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=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	4818.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #10	COC1=C(O)C=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	4734.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #11	COC1=C(O)C=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	4753.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #12	COC1=C(O)C=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	4708.1	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #13	COC1=C(O)C=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	4722.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #14	COC1=C(O)C=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	4713.9	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #15	COC1=C(O)C=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	4733.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #16	COC1=C(O)C=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	4700.7	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #17	COC1=C(O)C=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	4681.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #18	COC1=C(O)C=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	4717.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #19	COC1=C(O)C=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	4691.9	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=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	4796.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #20	COC1=C(O)C=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	4709.7	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #21	COC1=C(O)C=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	4718.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #22	COC1=C(O)C=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	4774.8	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #23	COC1=C(O)C=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	4798.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #24	COC1=C(O)C=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	4792.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #25	COC1=C(O)C=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	4804.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #26	COC1=C(O)C=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	4711.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #27	COC1=C(O)C=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	4691.4	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #28	COC1=C(O)C=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	4720.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #29	COC1=C(O)C=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	4709.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #3	COC1=C(O[Si](C)(C)C(C)(C)C)C=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	4773.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #30	COC1=C(O)C=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	4719.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #31	COC1=C(O)C=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	4726.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #32	COC1=C(O)C=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	4688.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #33	COC1=C(O)C=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	4669.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #34	COC1=C(O)C=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	4699.7	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #35	COC1=C(O)C=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	4684.0	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #36	COC1=C(O)C=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	4695.4	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #37	COC1=C(O)C=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	4705.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #38	COC1=C(O)C=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	4679.4	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #39	COC1=C(O)C=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	4707.5	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)C=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	4782.7	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #40	COC1=C(O)C=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	4684.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #41	COC1=C(O)C=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	4697.9	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #5	COC1=C(O[Si](C)(C)C(C)(C)C)C=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	4770.7	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #6	COC1=C(O[Si](C)(C)C(C)(C)C)C=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	4795.6	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #7	COC1=C(O)C=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	4800.3	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #8	COC1=C(O)C=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	4733.2	Semi standard non polar	33892256
4'-O-Methyldelphinidin 3-O-beta-D-glucoside,3TBDMS,isomer #9	COC1=C(O)C=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	4743.6	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 - 4'-O-Methyldelphinidin 3-O-beta-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c00-9202600000-b1983cc28d9230357fbf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methyldelphinidin 3-O-beta-D-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-0adi-7300009000-f6e75d63d0e6653d280b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methyldelphinidin 3-O-beta-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methyldelphinidin 3-O-beta-D-glucoside GC-MS (TMS_4_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methyldelphinidin 3-O-beta-D-glucoside GC-MS (TMS_5_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methyldelphinidin 3-O-beta-D-glucoside GC-MS (TMS_5_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methyldelphinidin 3-O-beta-D-glucoside GC-MS (TMS_5_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methyldelphinidin 3-O-beta-D-glucoside GC-MS (TMS_5_20) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methyldelphinidin 3-O-beta-D-glucoside GC-MS ("4'-O-Methyldelphinidin 3-O-beta-D-glucoside,4TMS,#15" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - 4'-O-Methyldelphinidin 3-O-beta-D-glucoside 10V, Positive-QTOF	splash10-014i-0019200000-336c668781be6b2dad24	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyldelphinidin 3-O-beta-D-glucoside 20V, Positive-QTOF	splash10-014i-0139000000-c73acc5760d2784eaa28	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyldelphinidin 3-O-beta-D-glucoside 40V, Positive-QTOF	splash10-007a-1973000000-bce83689d0497024d778	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyldelphinidin 3-O-beta-D-glucoside 10V, Positive-QTOF	splash10-014i-0029000000-6e7b4660088710fa4761	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyldelphinidin 3-O-beta-D-glucoside 20V, Positive-QTOF	splash10-014i-0029200000-669ad73499b6dcbcca1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyldelphinidin 3-O-beta-D-glucoside 40V, Positive-QTOF	splash10-0fvl-7259100000-e6a2ba70d983fba34268	2021-09-22	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

FDB029845

KNApSAcK ID

Not Available

Chemspider ID

8717765

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102440990

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 4'-O-Methyldelphinidin 3-O-beta-D-glucoside (HMDB0041684)

MOL for HMDB0041684 (4'-O-Methyldelphinidin 3-O-beta-D-glucoside)

3D MOL for HMDB0041684 (4'-O-Methyldelphinidin 3-O-beta-D-glucoside)

3D SDF for HMDB0041684 (4'-O-Methyldelphinidin 3-O-beta-D-glucoside)

3D-SDF for HMDB0041684 (4'-O-Methyldelphinidin 3-O-beta-D-glucoside)

PDB for HMDB0041684 (4'-O-Methyldelphinidin 3-O-beta-D-glucoside)

3D PDB for HMDB0041684 (4'-O-Methyldelphinidin 3-O-beta-D-glucoside)

SMILES for HMDB0041684 (4'-O-Methyldelphinidin 3-O-beta-D-glucoside)

INCHI for HMDB0041684 (4'-O-Methyldelphinidin 3-O-beta-D-glucoside)

Structure for HMDB0041684 (4'-O-Methyldelphinidin 3-O-beta-D-glucoside)

3D Structure for HMDB0041684 (4'-O-Methyldelphinidin 3-O-beta-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra