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Showing metabocard for Malvidin 3-glucoside (HMDB0030777)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:38:58 UTC
Update Date2022-03-07 02:52:41 UTC
HMDB IDHMDB0030777
Secondary Accession Numbers
  • HMDB30777
Metabolite Identification
Common NameMalvidin 3-glucoside
DescriptionMalvidin 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
Data?1563862036
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030777 (Malvidin 3-glucoside)

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
Download

3D MOL for HMDB0030777 (Malvidin 3-glucoside)

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
Download

3D SDF for HMDB0030777 (Malvidin 3-glucoside)

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

$$$$
Download

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

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
Download

PDB for HMDB0030777 (Malvidin 3-glucoside)

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
Download

3D PDB for HMDB0030777 (Malvidin 3-glucoside)

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
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SMILES for HMDB0030777 (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
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INCHI for HMDB0030777 (Malvidin 3-glucoside)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
EninChEBI
Malvidin 3-O-glucosideChEBI
Malvidin-3-glucosideChEBI
EnosideHMDB
LigulinHMDB
Malvidin 3-O-beta-D-glucopyranosideHMDB
OeninHMDB
(3'-O-Methyl-(3)H)malvidin-3-glucosideMeSH, HMDB
Malvidin 3-O-b-D-glucosideGenerator
Malvidin 3-O-β-D-glucosideGenerator
Chemical FormulaC23H25O12
Average Molecular Weight493.4374
Monoisotopic Molecular Weight493.134601264
IUPAC Name5,7-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 Name5,7-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 Number7228-78-6
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 KeyPXUQTDZNOHRWLI-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentAnthocyanidin-3-O-glycosides
Alternative Parents
Substituents
  • Anthocyanidin-3-o-glycoside
  • Flavonoid-3-o-glycoside
  • 3p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility300.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.37 g/LALOGPS
logP1.3ALOGPS
logP0.17ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)6.38ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area191.67 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity127.2 m³·mol⁻¹ChemAxon
Polarizability48.11 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+212.40631661259
DarkChem[M-H]-204.89831661259
DeepCCS[M+H]+197.65530932474
DeepCCS[M-H]-195.8330932474
DeepCCS[M-2H]-229.07130932474
DeepCCS[M+Na]+203.26930932474
AllCCS[M+H]+213.232859911
AllCCS[M+H-H2O]+211.132859911
AllCCS[M+NH4]+215.132859911
AllCCS[M+Na]+215.732859911
AllCCS[M-H]-212.132859911
AllCCS[M+Na-2H]-213.032859911
AllCCS[M+HCOO]-214.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Malvidin 3-glucosideCOC1=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]1O6153.2Standard polar33892256
Malvidin 3-glucosideCOC1=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]1O4491.5Standard non polar33892256
Malvidin 3-glucosideCOC1=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]1O4619.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Malvidin 3-glucoside,1TMS,isomer #1COC1=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)C4297.7Semi standard non polar33892256
Malvidin 3-glucoside,1TMS,isomer #2COC1=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)=C1O4324.0Semi standard non polar33892256
Malvidin 3-glucoside,1TMS,isomer #3COC1=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)=C1O4307.9Semi standard non polar33892256
Malvidin 3-glucoside,1TMS,isomer #4COC1=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)=C1O4281.8Semi standard non polar33892256
Malvidin 3-glucoside,1TMS,isomer #5COC1=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)=C1O4293.6Semi standard non polar33892256
Malvidin 3-glucoside,1TMS,isomer #6COC1=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)=C1O4296.8Semi standard non polar33892256
Malvidin 3-glucoside,1TMS,isomer #7COC1=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)=C1O4322.0Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #1COC1=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)C4134.0Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #10COC1=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)=C1O4067.3Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #11COC1=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)=C1O4096.7Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #12COC1=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)=C1O4094.8Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #13COC1=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)=C1O4089.5Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #14COC1=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)=C1O4073.2Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #15COC1=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)=C1O4102.6Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #16COC1=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)=C1O4145.4Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #17COC1=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)=C1O4119.0Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #18COC1=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)=C1O4145.0Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #19COC1=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)=C1O4116.5Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #2COC1=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)C4133.2Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #20COC1=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)=C1O4121.6Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #21COC1=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)=C1O4140.3Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #3COC1=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)C4134.5Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #4COC1=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)C4135.4Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #5COC1=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)C4126.3Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #6COC1=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)C4155.1Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O4117.6Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #8COC1=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)=C1O4092.1Semi standard non polar33892256
Malvidin 3-glucoside,2TMS,isomer #9COC1=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)=C1O4084.8Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C4017.8Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #10COC1=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)C4058.9Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #11COC1=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)C4023.3Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #12COC1=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)C4056.6Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #13COC1=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)C4041.2Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #14COC1=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)C4044.2Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #15COC1=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)C4053.5Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #16COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O3966.7Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #17COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O3987.7Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #18COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O3978.6Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #19COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O3996.3Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #2COC1=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)C3991.2Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #20COC1=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)=C1O3975.4Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #21COC1=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)=C1O3936.3Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #22COC1=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)=C1O3960.6Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #23COC1=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)=C1O3965.9Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #24COC1=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)=C1O3958.9Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #25COC1=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)=C1O3967.7Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #26COC1=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)=C1O3969.8Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #27COC1=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)=C1O3927.7Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #28COC1=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)=C1O3958.7Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #29COC1=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)=C1O3953.9Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #3COC1=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)C3991.3Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #30COC1=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)=C1O3950.5Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #31COC1=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)=C1O3958.2Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #32COC1=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)=C1O4022.0Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #33COC1=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)=C1O4055.0Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #34COC1=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)=C1O4018.0Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #35COC1=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)=C1O4039.4Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #4COC1=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)C3968.8Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #5COC1=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)C3995.9Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #6COC1=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)C3977.4Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #7COC1=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)C3978.5Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #8COC1=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)C3957.9Semi standard non polar33892256
Malvidin 3-glucoside,3TMS,isomer #9COC1=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)C3984.8Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C3937.2Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #10COC1=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)C3945.5Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #11COC1=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)C3936.3Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #12COC1=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)C3904.0Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #13COC1=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)C3929.7Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #14COC1=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)C3926.4Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #15COC1=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)C3927.1Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #16COC1=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)C3927.0Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #17COC1=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)C3993.3Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #18COC1=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)C4015.1Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #19COC1=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)C3983.0Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C3942.6Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #20COC1=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)C4000.6Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #21COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O3924.4Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #22COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O3905.5Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #23COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O3922.4Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #24COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O3941.3Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #25COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O3931.9Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #26COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O3928.9Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #27COC1=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)=C1O3928.4Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #28COC1=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)=C1O3937.6Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #29COC1=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)=C1O3916.7Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C3934.0Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #30COC1=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)=C1O3947.5Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #31COC1=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)=C1O3913.5Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #32COC1=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)=C1O3925.1Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #33COC1=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)=C1O3903.4Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #34COC1=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)=C1O3931.1Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #35COC1=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)=C1O4002.7Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C3945.2Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #5COC1=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)C3957.7Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #6COC1=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)C3926.4Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #7COC1=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)C3949.1Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #8COC1=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)C3944.0Semi standard non polar33892256
Malvidin 3-glucoside,4TMS,isomer #9COC1=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)C3943.0Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C3928.7Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #10COC1=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)C3947.8Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #11COC1=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)C3937.7Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #12COC1=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)C3946.4Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #13COC1=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)C3927.8Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #14COC1=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)C3935.8Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #15COC1=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)C3991.4Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #16COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O3917.8Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #17COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O3922.0Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #18COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O3903.1Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #19COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O3925.5Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C3914.1Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #20COC1=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)=C1O3954.0Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #21COC1=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)=C1O3940.5Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C3922.5Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C3932.7Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #5COC1=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)C3923.6Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #6COC1=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)C3921.8Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #7COC1=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)C3958.3Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #8COC1=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)C3963.4Semi standard non polar33892256
Malvidin 3-glucoside,5TMS,isomer #9COC1=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)C3945.0Semi standard non polar33892256
Malvidin 3-glucoside,1TBDMS,isomer #1COC1=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)C4583.7Semi standard non polar33892256
Malvidin 3-glucoside,1TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O4557.4Semi standard non polar33892256
Malvidin 3-glucoside,1TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O4536.7Semi standard non polar33892256
Malvidin 3-glucoside,1TBDMS,isomer #4COC1=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)=C1O4556.3Semi standard non polar33892256
Malvidin 3-glucoside,1TBDMS,isomer #5COC1=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)=C1O4546.1Semi standard non polar33892256
Malvidin 3-glucoside,1TBDMS,isomer #6COC1=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)=C1O4539.6Semi standard non polar33892256
Malvidin 3-glucoside,1TBDMS,isomer #7COC1=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)=C1O4564.5Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4665.2Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #10COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O4599.1Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #11COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O4622.0Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O4586.7Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O4593.5Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O4581.1Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O4601.0Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #16COC1=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)=C1O4601.3Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #17COC1=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)=C1O4576.6Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #18COC1=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)=C1O4608.6Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #19COC1=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)=C1O4588.7Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4641.8Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #20COC1=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)=C1O4603.1Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #21COC1=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)=C1O4613.4Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #3COC1=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)C4627.8Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #4COC1=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)C4639.8Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #5COC1=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)C4624.1Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #6COC1=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)C4646.9Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O4672.3Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O4613.8Semi standard non polar33892256
Malvidin 3-glucoside,2TBDMS,isomer #9COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O4613.7Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4808.6Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #10COC1=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)C4693.8Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #11COC1=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)C4673.5Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #12COC1=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)C4702.1Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #13COC1=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)C4683.3Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #14COC1=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)C4696.4Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #15COC1=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)C4706.0Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #16COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O4761.3Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #17COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O4785.7Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #18COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O4769.8Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #19COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O4787.5Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](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)C4739.6Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #20COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](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)=C1O4695.6Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #21COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](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)=C1O4669.8Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #22COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](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)=C1O4702.1Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #23COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](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)=C1O4685.6Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #24COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](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)=C1O4695.4Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #25COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](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)=C1O4702.1Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #26COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](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)=C1O4670.1Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #27COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](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)=C1O4644.9Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #28COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](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)=C1O4678.2Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #29COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](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)=C1O4660.9Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](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)C4749.7Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #30COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](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)=C1O4673.5Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #31COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](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)=C1O4679.4Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #32COC1=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)=C1O4650.7Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #33COC1=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)=C1O4681.8Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #34COC1=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)=C1O4647.0Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #35COC1=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)=C1O4662.7Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](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)C4737.2Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](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)C4757.8Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](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)C4709.9Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](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)C4721.4Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](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)C4709.4Semi standard non polar33892256
Malvidin 3-glucoside,3TBDMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](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)C4731.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-9201700000-0ec30e0735e5e1b81e532017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside GC-MS (2 TMS) - 70eV, Positivesplash10-05fr-9300028000-6ce1f0efa7ecad1c13952017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Malvidin 3-glucoside LC-ESI-QTOF , negative-QTOFsplash10-01t9-0039200000-77ef9771ee1d763a34e02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malvidin 3-glucoside LC-ESI-QTOF , positive-QTOFsplash10-001i-0009100000-bbda7893855eb8d30b352017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malvidin 3-glucoside LC-ESI-QFT 34V, positive-QTOFsplash10-001i-0009000000-570f6715d3a0cce22a542020-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malvidin 3-glucoside LC-ESI-IT 34V, positive-QTOFsplash10-001i-0009000000-d83659bb1f771c8f19e42020-07-24HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-glucoside 10V, Positive-QTOFsplash10-0006-0100900000-033710abfed082d2d3702016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-glucoside 20V, Positive-QTOFsplash10-0006-1300900000-e69b0ff159f5593107232016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-glucoside 40V, Positive-QTOFsplash10-0002-8902100000-743f1ed57444e7ba81c82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-glucoside 10V, Negative-QTOFsplash10-0006-2300900000-395bbc23a2b9330368ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-glucoside 20V, Negative-QTOFsplash10-0006-6700900000-535b30c2ac9d26860dd42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-glucoside 40V, Negative-QTOFsplash10-0596-9300000000-0d5daf968ba28401b21c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-glucoside 10V, Positive-QTOFsplash10-001i-0009000000-cfefa087ac0a3dacce872021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-glucoside 20V, Positive-QTOFsplash10-001i-0009100000-8140eb995136f11dd05e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-glucoside 40V, Positive-QTOFsplash10-000x-4029100000-7ae2183f72df310ed37c2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 36 details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 36 details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 36 details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 36 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 36 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 36 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 36 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 36 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID36
FooDB IDFDB002714
KNApSAcK IDC00006735
Chemspider ID391785
KEGG Compound IDC12140
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOenin
METLIN IDNot Available
PubChem Compound443652
PDB IDNot Available
ChEBI ID31799
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1699421
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .