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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:38:58 UTC

Update Date

2022-03-07 02:52:41 UTC

HMDB ID

HMDB0030777

Secondary Accession Numbers

HMDB30777

Metabolite Identification

Common Name

Malvidin 3-glucoside

Description

Malvidin 3-glucoside, also known as enin, 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. Thus, malvidin 3-glucoside is considered to be a flavonoid. Malvidin 3-glucoside is found, on average, in the highest concentration within a few different foods, such as bilberries (Vaccinium myrtillus), common grapes (Vitis vinifera), and lowbush blueberries (Vaccinium angustifolium) and in a lower concentration in red raspberries (Rubus idaeus), common beans (Phaseolus vulgaris), and highbush blueberries (Vaccinium corymbosum). Malvidin 3-glucoside has also been detected, but not quantified in, several different foods, such as quinoas (Chenopodium quinoa), rubus (blackberry, raspberry), sorghums (Sorghum bicolor), triticales (X Triticosecale rimpaui), and millets (Panicum miliaceum). This could make malvidin 3-glucoside a potential biomarker for the consumption of these foods. Malvidin 3-glucoside is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Malvidin 3-glucoside.

Structure

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

Malvidin 3-O-glucoside
  Mrv1652309231719112D          

 35 38  0  0  1  0            999 V2000
   -1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4749    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  6  0  0  0
M  CHG  1  13   1
M  END

HMDB0030777
     RDKit          3D
Malvidin 3-glucoside
 60 63  0  0  0  0  0  0  0  0999 V2000
    0.3453   -4.2310   -2.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -4.0014   -1.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -2.9545   -1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -1.8615   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.7881   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    0.4166    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    1.3726    0.6920 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.9337    2.5268    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    3.4288    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    4.6735    2.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    5.5420    2.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    4.9777    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    4.0940    1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053    4.3936    1.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    2.8611    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329    1.9120    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384    0.6930    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -0.1981   -0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -0.3084   -0.7894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7058    0.5031    0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    0.3106   -0.2858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8386    1.5257   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1796    1.3244   -0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -0.8980    0.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8088   -1.2046    0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -2.0107    0.1333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9439   -2.5791    1.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -1.6466   -0.9111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0066   -1.8926   -2.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -0.8415   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -1.8936   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -1.8610   -0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4513   -0.7936    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -2.9425   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768   -4.0096   -1.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -4.1825   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874   -3.5394   -2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -5.3029   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -1.8972   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600    3.2283    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907    5.5248    3.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    5.9578    2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    5.2390    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    2.1858    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    0.2799   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623    0.0128   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    1.7452    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884    2.4090   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3006    1.6685   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171   -0.6703    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025   -0.8026    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684   -2.8376   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -1.9783    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -2.4080   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274   -2.7861   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -0.0004    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5479   -0.9142   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2209   -0.7561    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    0.1518   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806   -3.9665   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  5 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 34  3  1  0
 17  6  1  0
 28 19  1  0
 15  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  9 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  0
 19 45  1  6
 21 46  1  6
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  1
 25 51  1  0
 26 52  1  6
 27 53  1  0
 28 54  1  1
 29 55  1  0
 30 56  1  0
 33 57  1  0
 33 58  1  0
 33 59  1  0
 35 60  1  0
M  CHG  1   7   1
M  END

Malvidin 3-O-glucoside
  Mrv1652309231719112D          

 35 38  0  0  1  0            999 V2000
   -1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4749    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  6  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
HMDB0030777

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=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/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1

> <INCHI_KEY>
PXUQTDZNOHRWLI-OXUVVOBNSA-O

> <FORMULA>
C23H25O12

> <MOLECULAR_WEIGHT>
493.4374

> <EXACT_MASS>
493.134601264

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.10844909859729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.16599999999999837

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.421262411832434

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3829279988198975

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
191.67

> <JCHEM_REFRACTIVITY>
127.20299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030777
     RDKit          3D
Malvidin 3-glucoside
 60 63  0  0  0  0  0  0  0  0999 V2000
    0.3453   -4.2310   -2.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -4.0014   -1.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -2.9545   -1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -1.8615   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.7881   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    0.4166    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    1.3726    0.6920 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.9337    2.5268    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    3.4288    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    4.6735    2.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    5.5420    2.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    4.9777    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    4.0940    1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053    4.3936    1.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    2.8611    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329    1.9120    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384    0.6930    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -0.1981   -0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -0.3084   -0.7894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7058    0.5031    0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    0.3106   -0.2858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8386    1.5257   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1796    1.3244   -0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -0.8980    0.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8088   -1.2046    0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -2.0107    0.1333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9439   -2.5791    1.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -1.6466   -0.9111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0066   -1.8926   -2.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -0.8415   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -1.8936   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -1.8610   -0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4513   -0.7936    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -2.9425   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768   -4.0096   -1.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -4.1825   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874   -3.5394   -2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -5.3029   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -1.8972   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600    3.2283    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907    5.5248    3.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    5.9578    2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    5.2390    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    2.1858    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    0.2799   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623    0.0128   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    1.7452    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884    2.4090   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3006    1.6685   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171   -0.6703    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025   -0.8026    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684   -2.8376   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -1.9783    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -2.4080   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274   -2.7861   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -0.0004    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5479   -0.9142   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2209   -0.7561    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    0.1518   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806   -3.9665   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  5 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 34  3  1  0
 17  6  1  0
 28 19  1  0
 15  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  9 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  0
 19 45  1  6
 21 46  1  6
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  1
 25 51  1  0
 26 52  1  6
 27 53  1  0
 28 54  1  1
 29 55  1  0
 30 56  1  0
 33 57  1  0
 33 58  1  0
 33 59  1  0
 35 60  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 23-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Malvidin 3-O-glucoside                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-SEP-17         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+1
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   12   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0030777
HETATM    1  C1  UNL     1       0.345  -4.231  -2.146  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.685  -4.001  -1.981  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.342  -2.955  -1.392  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.662  -1.862  -0.873  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.259  -0.788  -0.276  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.587   0.417   0.168  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.344   1.373   0.692  1.00  0.00           O1+
HETATM    8  C6  UNL     1       1.934   2.527   1.131  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.834   3.429   1.653  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.355   4.674   2.127  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.335   5.542   2.648  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.042   4.978   2.067  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.130   4.094   1.549  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.205   4.394   1.484  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.608   2.861   1.083  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.233   1.912   0.551  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.238   0.693   0.096  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.610  -0.198  -0.402  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.902  -0.308  -0.789  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.706   0.503   0.105  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.043   0.311  -0.286  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.839   1.526  -0.011  1.00  0.00           C  
HETATM   23  O7  UNL     1      -6.180   1.324  -0.406  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.497  -0.898   0.493  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.809  -1.205   0.152  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.542  -2.011   0.133  1.00  0.00           C  
HETATM   27  O9  UNL     1      -2.944  -2.579   1.279  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.513  -1.647  -0.911  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.007  -1.893  -2.191  1.00  0.00           O  
HETATM   30  C20 UNL     1       3.669  -0.841  -0.202  1.00  0.00           C  
HETATM   31  C21 UNL     1       4.389  -1.894  -0.697  1.00  0.00           C  
HETATM   32  O11 UNL     1       5.796  -1.861  -0.580  1.00  0.00           O  
HETATM   33  C22 UNL     1       6.451  -0.794   0.060  1.00  0.00           C  
HETATM   34  C23 UNL     1       3.732  -2.942  -1.288  1.00  0.00           C  
HETATM   35  O12 UNL     1       4.477  -4.010  -1.787  1.00  0.00           O  
HETATM   36  H1  UNL     1      -0.172  -4.182  -1.164  1.00  0.00           H  
HETATM   37  H2  UNL     1      -0.187  -3.539  -2.822  1.00  0.00           H  
HETATM   38  H3  UNL     1       0.186  -5.303  -2.473  1.00  0.00           H  
HETATM   39  H4  UNL     1       0.598  -1.897  -0.965  1.00  0.00           H  
HETATM   40  H5  UNL     1       3.860   3.228   1.721  1.00  0.00           H  
HETATM   41  H6  UNL     1       3.591   5.525   3.609  1.00  0.00           H  
HETATM   42  H7  UNL     1       0.717   5.958   2.448  1.00  0.00           H  
HETATM   43  H8  UNL     1      -1.643   5.239   1.778  1.00  0.00           H  
HETATM   44  H9  UNL     1      -1.300   2.186   0.506  1.00  0.00           H  
HETATM   45  H10 UNL     1      -2.078   0.280  -1.739  1.00  0.00           H  
HETATM   46  H11 UNL     1      -4.062   0.013  -1.377  1.00  0.00           H  
HETATM   47  H12 UNL     1      -4.847   1.745   1.078  1.00  0.00           H  
HETATM   48  H13 UNL     1      -4.488   2.409  -0.598  1.00  0.00           H  
HETATM   49  H14 UNL     1      -6.301   1.669  -1.338  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.417  -0.670   1.585  1.00  0.00           H  
HETATM   51  H16 UNL     1      -6.402  -0.803   0.850  1.00  0.00           H  
HETATM   52  H17 UNL     1      -4.168  -2.838  -0.288  1.00  0.00           H  
HETATM   53  H18 UNL     1      -3.200  -1.978   2.033  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.689  -2.408  -0.777  1.00  0.00           H  
HETATM   55  H20 UNL     1      -2.727  -2.786  -2.527  1.00  0.00           H  
HETATM   56  H21 UNL     1       4.179  -0.000   0.284  1.00  0.00           H  
HETATM   57  H22 UNL     1       7.548  -0.914  -0.098  1.00  0.00           H  
HETATM   58  H23 UNL     1       6.221  -0.756   1.167  1.00  0.00           H  
HETATM   59  H24 UNL     1       6.116   0.152  -0.434  1.00  0.00           H  
HETATM   60  H25 UNL     1       5.481  -3.967  -1.711  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5   39
CONECT    5    6   30   30
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   40
CONECT   10   11   12   12
CONECT   11   41
CONECT   12   13   42
CONECT   13   14   15   15
CONECT   14   43
CONECT   15   16
CONECT   16   17   17   44
CONECT   17   18
CONECT   18   19
CONECT   19   20   28   45
CONECT   20   21
CONECT   21   22   24   46
CONECT   22   23   47   48
CONECT   23   49
CONECT   24   25   26   50
CONECT   25   51
CONECT   26   27   28   52
CONECT   27   53
CONECT   28   29   54
CONECT   29   55
CONECT   30   31   56
CONECT   31   32   34   34
CONECT   32   33
CONECT   33   57   58   59
CONECT   34   35
CONECT   35   60
END

HMDB0030777
     RDKit          3D
Malvidin 3-glucoside
 60 63  0  0  0  0  0  0  0  0999 V2000
    0.3453   -4.2310   -2.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -4.0014   -1.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -2.9545   -1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -1.8615   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.7881   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    0.4166    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    1.3726    0.6920 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.9337    2.5268    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    3.4288    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    4.6735    2.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    5.5420    2.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    4.9777    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    4.0940    1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053    4.3936    1.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    2.8611    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329    1.9120    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384    0.6930    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -0.1981   -0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -0.3084   -0.7894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7058    0.5031    0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    0.3106   -0.2858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8386    1.5257   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1796    1.3244   -0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -0.8980    0.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8088   -1.2046    0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -2.0107    0.1333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9439   -2.5791    1.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -1.6466   -0.9111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0066   -1.8926   -2.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -0.8415   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -1.8936   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -1.8610   -0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4513   -0.7936    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -2.9425   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768   -4.0096   -1.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -4.1825   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874   -3.5394   -2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -5.3029   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -1.8972   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600    3.2283    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907    5.5248    3.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    5.9578    2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    5.2390    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    2.1858    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    0.2799   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623    0.0128   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    1.7452    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884    2.4090   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3006    1.6685   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171   -0.6703    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025   -0.8026    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684   -2.8376   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -1.9783    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -2.4080   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274   -2.7861   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -0.0004    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5479   -0.9142   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2209   -0.7561    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    0.1518   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806   -3.9665   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  5 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 34  3  1  0
 17  6  1  0
 28 19  1  0
 15  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  9 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  0
 19 45  1  6
 21 46  1  6
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  1
 25 51  1  0
 26 52  1  6
 27 53  1  0
 28 54  1  1
 29 55  1  0
 30 56  1  0
 33 57  1  0
 33 58  1  0
 33 59  1  0
 35 60  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Enin	ChEBI
Malvidin 3-O-glucoside	ChEBI
Malvidin-3-glucoside	ChEBI
Enoside	HMDB
Ligulin	HMDB
Malvidin 3-O-beta-D-glucopyranoside	HMDB
Oenin	HMDB
(3'-O-Methyl-(3)H)malvidin-3-glucoside	MeSH, HMDB
Malvidin 3-O-b-D-glucoside	Generator
Malvidin 3-O-β-D-glucoside	Generator

Chemical Formula

C₂₃H₂₅O₁₂

Average Molecular Weight

493.4374

Monoisotopic Molecular Weight

493.134601264

IUPAC Name

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

CAS Registry Number

7228-78-6

SMILES

COC1=CC(=CC(OC)=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/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:31799 )
beta-D-glucoside (CHEBI:31799 )
anthocyanin cation (CHEBI:31799 )
Anthocyanidins (C12140 )
Anthocyanidins and anthocyanins (C12140 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 18789665)

Excreta

Biofluid or Excreta

Urine (PMID: 18789665)

Cellular substructure

Extracellular (HMDB: HMDB0030777)
Cytoplasm (HMDB: HMDB0030777)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030777)

Source

Endogenous

Endogenous (HMDB: HMDB0030777)

Plant

Plant (HMDB: HMDB0030777)
Fabaceae (HMDB: HMDB0030777)

Exogenous

Food

Food (HMDB: HMDB0030777)

Beverage

Fermented beverage

Alcoholic beverage

Red wine (HMDB: HMDB0030777)
Alcoholic beverages (FooDB: FOOD00854)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Soy

Soy bean (FooDB: FOOD00085)

Fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Strawberry (FooDB: FOOD00083)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Red raspberry (FooDB: FOOD00162)
Black chokeberry (FooDB: FOOD00136)
Lowbush blueberry (FooDB: FOOD00189)
Highbush blueberry (FooDB: FOOD00191)
Canada blueberry (FooDB: FOOD00211)
Summer grape (FooDB: FOOD00227)
Rabbiteye blueberry (FooDB: FOOD00898)

Berries (HMDB: HMDB0030777)
Fruits (FooDB: FOOD00871)

Drupe

Sweet cherry (FooDB: FOOD00145)

Herb and spice

Herb

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

Other seed

Quinoa (FooDB: FOOD00441)

Exogenous (HMDB: HMDB0030777)

Process

Not Available

Role

Not Available

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	300.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.37 g/L	ALOGPS
logP	1.3	ALOGPS
logP	0.17	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	191.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	127.2 m³·mol⁻¹	ChemAxon
Polarizability	48.11 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	212.406	31661259
DarkChem	[M-H]-	204.898	31661259
DeepCCS	[M+H]+	197.655	30932474
DeepCCS	[M-H]-	195.83	30932474
DeepCCS	[M-2H]-	229.071	30932474
DeepCCS	[M+Na]+	203.269	30932474
AllCCS	[M+H]+	213.2	32859911
AllCCS	[M+H-H2O]+	211.1	32859911
AllCCS	[M+NH4]+	215.1	32859911
AllCCS	[M+Na]+	215.7	32859911
AllCCS	[M-H]-	212.1	32859911
AllCCS	[M+Na-2H]-	213.0	32859911
AllCCS	[M+HCOO]-	214.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Malvidin 3-glucoside	COC1=CC(=CC(OC)=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	6153.2	Standard polar	33892256
Malvidin 3-glucoside	COC1=CC(=CC(OC)=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	4491.5	Standard non polar	33892256
Malvidin 3-glucoside	COC1=CC(=CC(OC)=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	4619.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Malvidin 3-glucoside,1TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	4297.7	Semi standard non polar	33892256
Malvidin 3-glucoside,1TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	4324.0	Semi standard non polar	33892256
Malvidin 3-glucoside,1TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	4307.9	Semi standard non polar	33892256
Malvidin 3-glucoside,1TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	4281.8	Semi standard non polar	33892256
Malvidin 3-glucoside,1TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	4293.6	Semi standard non polar	33892256
Malvidin 3-glucoside,1TMS,isomer #6	COC1=CC(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)=CC(OC)=C1O	4296.8	Semi standard non polar	33892256
Malvidin 3-glucoside,1TMS,isomer #7	COC1=CC(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)=CC(OC)=C1O	4322.0	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	4134.0	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	4067.3	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	4096.7	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	4094.8	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	4089.5	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	4073.2	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	4102.6	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	4145.4	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	4119.0	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	4145.0	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	4116.5	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	4133.2	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	4121.6	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #21	COC1=CC(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)=CC(OC)=C1O	4140.3	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	4134.5	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	4135.4	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	4126.3	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #6	COC1=CC(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)=CC(OC)=C1O[Si](C)(C)C	4155.1	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	4117.6	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	4092.1	Semi standard non polar	33892256
Malvidin 3-glucoside,2TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	4084.8	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	4017.8	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	4058.9	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	4023.3	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4056.6	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	4041.2	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4044.2	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #15	COC1=CC(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)=CC(OC)=C1O[Si](C)(C)C	4053.5	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	3966.7	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	3987.7	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	3978.6	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3996.3	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3991.2	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	3975.4	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	3936.3	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3960.6	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	3965.9	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3958.9	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3967.7	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	3969.8	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	3927.7	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3958.7	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	3953.9	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3991.3	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3950.5	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3958.2	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	4022.0	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	4055.0	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	4018.0	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	4039.4	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3968.8	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3995.9	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3977.4	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3978.5	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3957.9	Semi standard non polar	33892256
Malvidin 3-glucoside,3TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3984.8	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3937.2	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3945.5	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3936.3	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3904.0	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3929.7	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3926.4	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3927.1	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3927.0	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3993.3	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4015.1	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3983.0	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3942.6	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4000.6	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	3924.4	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	3905.5	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3922.4	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	3941.3	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3931.9	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3928.9	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	3928.4	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3937.6	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3916.7	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3934.0	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3947.5	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	3913.5	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3925.1	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3903.4	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3931.1	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	4002.7	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3945.2	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3957.7	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3926.4	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3949.1	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3944.0	Semi standard non polar	33892256
Malvidin 3-glucoside,4TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3943.0	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3928.7	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3947.8	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3937.7	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3946.4	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3927.8	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3935.8	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3991.4	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	3917.8	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3922.0	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3903.1	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3925.5	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3914.1	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3954.0	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3940.5	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3922.5	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3932.7	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3923.6	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3921.8	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3958.3	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3963.4	Semi standard non polar	33892256
Malvidin 3-glucoside,5TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3945.0	Semi standard non polar	33892256
Malvidin 3-glucoside,1TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4583.7	Semi standard non polar	33892256
Malvidin 3-glucoside,1TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	4557.4	Semi standard non polar	33892256
Malvidin 3-glucoside,1TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	4536.7	Semi standard non polar	33892256
Malvidin 3-glucoside,1TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	4556.3	Semi standard non polar	33892256
Malvidin 3-glucoside,1TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	4546.1	Semi standard non polar	33892256
Malvidin 3-glucoside,1TBDMS,isomer #6	COC1=CC(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)=CC(OC)=C1O	4539.6	Semi standard non polar	33892256
Malvidin 3-glucoside,1TBDMS,isomer #7	COC1=CC(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)=CC(OC)=C1O	4564.5	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4665.2	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O	4599.1	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4622.0	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	4586.7	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	4593.5	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O	4581.1	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4601.0	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	4601.3	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O	4576.6	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4608.6	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O	4588.7	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4641.8	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4603.1	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #21	COC1=CC(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)=CC(OC)=C1O	4613.4	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4627.8	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4639.8	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4624.1	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #6	COC1=CC(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)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4646.9	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	4672.3	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	4613.8	Semi standard non polar	33892256
Malvidin 3-glucoside,2TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	4613.7	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4808.6	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4693.8	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4673.5	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4702.1	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4683.3	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4696.4	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #15	COC1=CC(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)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4706.0	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	4761.3	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	4785.7	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O	4769.8	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4787.5	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4739.6	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	4695.6	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O	4669.8	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4702.1	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O	4685.6	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4695.4	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4702.1	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	4670.1	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O	4644.9	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4678.2	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O	4660.9	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4749.7	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4673.5	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4679.4	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O	4650.7	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4681.8	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4647.0	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4662.7	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4737.2	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4757.8	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4709.9	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4721.4	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4709.4	Semi standard non polar	33892256
Malvidin 3-glucoside,3TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4731.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9201700000-0ec30e0735e5e1b81e53	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-05fr-9300028000-6ce1f0efa7ecad1c1395	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Malvidin 3-glucoside LC-ESI-QTOF , negative-QTOF	splash10-01t9-0039200000-77ef9771ee1d763a34e0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Malvidin 3-glucoside LC-ESI-QTOF , positive-QTOF	splash10-001i-0009100000-bbda7893855eb8d30b35	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Malvidin 3-glucoside LC-ESI-QFT 34V, positive-QTOF	splash10-001i-0009000000-570f6715d3a0cce22a54	2020-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Malvidin 3-glucoside LC-ESI-IT 34V, positive-QTOF	splash10-001i-0009000000-d83659bb1f771c8f19e4	2020-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside 10V, Positive-QTOF	splash10-0006-0100900000-033710abfed082d2d370	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside 20V, Positive-QTOF	splash10-0006-1300900000-e69b0ff159f559310723	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside 40V, Positive-QTOF	splash10-0002-8902100000-743f1ed57444e7ba81c8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside 10V, Negative-QTOF	splash10-0006-2300900000-395bbc23a2b9330368ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside 20V, Negative-QTOF	splash10-0006-6700900000-535b30c2ac9d26860dd4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside 40V, Negative-QTOF	splash10-0596-9300000000-0d5daf968ba28401b21c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside 10V, Positive-QTOF	splash10-001i-0009000000-cfefa087ac0a3dacce87	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside 20V, Positive-QTOF	splash10-001i-0009100000-8140eb995136f11dd05e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside 40V, Positive-QTOF	splash10-000x-4029100000-7ae2183f72df310ed37c	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 36	18789665	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 36	14705874	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 36	21987074	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 36	16968056	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 36	18789665	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 36	14705874	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 36	21987074	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 36	16968056	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Oenin

METLIN ID

Not Available

PubChem Compound

443652

PDB ID

Not Available

ChEBI ID

31799

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1699421

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Malvidin 3-glucoside (HMDB0030777)

MOL for HMDB0030777 (Malvidin 3-glucoside)

3D MOL for HMDB0030777 (Malvidin 3-glucoside)

3D SDF for HMDB0030777 (Malvidin 3-glucoside)

3D-SDF for HMDB0030777 (Malvidin 3-glucoside)

PDB for HMDB0030777 (Malvidin 3-glucoside)

3D PDB for HMDB0030777 (Malvidin 3-glucoside)

SMILES for HMDB0030777 (Malvidin 3-glucoside)

INCHI for HMDB0030777 (Malvidin 3-glucoside)

Structure for HMDB0030777 (Malvidin 3-glucoside)

3D Structure for HMDB0030777 (Malvidin 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra