Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:16:47 UTC

Update Date

2021-09-23 05:16:47 UTC

HMDB ID

HMDB0301984

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside

Description

5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on 5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,4-dihydro-2H-1-benzopyran-4-one.

Structure

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


  Mrv0541 02241212162D          

 43 47  0  0  0  0            999 V2000
   -2.4212    1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    1.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    3.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    2.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    3.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -0.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -0.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501    0.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2790    0.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935   -0.0671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9935   -0.8921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2790   -1.3046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5646   -0.8921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5646   -0.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8501   -1.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7080    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7080   -1.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2790   -2.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4224   -0.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    3.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    4.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9565    4.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3690    3.5952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9565    2.8808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1315    2.8808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7190    2.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690    2.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    5.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690    5.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1940    3.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    5.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2 38  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  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
 26 20  1  1  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 22 28  1  1  0  0  0
 23 29  1  6  0  0  0
 24 30  1  1  0  0  0
 28 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 36 39  1  6  0  0  0
 33 40  1  1  0  0  0
 34 41  1  6  0  0  0
 35 42  1  1  0  0  0
 40 43  1  0  0  0  0
M  END

HMDB0301984
     RDKit          3D
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside
 75 79  0  0  0  0  0  0  0  0999 V2000
    1.6778   -4.0067   -1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -3.0779   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -3.1692   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821   -1.8390   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108   -1.8418   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531   -1.9743   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0036   -1.9876   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4524   -1.8637    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098   -1.8739    0.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4963   -1.7309    1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -1.7194    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.8390    0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -0.7189   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.4759    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    0.6440   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    1.8392   -0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    2.5351   -0.2284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4968    3.3340   -1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    4.4385   -1.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7651    4.1459   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158    3.3684   -2.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    5.4203   -0.2616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6574    6.6036   -0.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    4.7966    0.6142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4139    5.4810    1.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    3.3863    0.9607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8003    2.7714    1.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -0.4744   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -0.4194   -1.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -1.1658   -0.2262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7266   -1.7354   -1.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -2.7013   -0.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3215   -3.5209   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388   -4.1421   -2.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -1.9726    0.7663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0250   -2.8553    1.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -1.3880    1.7345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7815   -0.7613    2.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.4064    0.9447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2448   -0.1681    1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -1.7031   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -2.8098   -1.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -1.8228   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -3.3114    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -4.0208   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -1.6493   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3423   -2.0726   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7240   -2.0954   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753   -0.9547    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8525   -1.6337    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044   -1.6156    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    1.3409    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    1.8708   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    4.9739   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851    3.6764   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    5.1081   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    3.8859   -2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    5.6769    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142    6.5047   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098    4.8169    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590    5.9674    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194    3.4974    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    2.4580    2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765   -2.0029    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -3.3327    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472   -2.8687   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8655   -4.2850   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -4.6161   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7431   -1.1477    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9607   -2.6582    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -2.2108    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4700   -1.3511    3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    0.4834    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -0.0301    2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785   -2.9548   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 28 41  1  0
 41 42  1  0
 41 43  2  0
 43  2  1  0
 11  5  1  0
 43 13  1  0
 26 17  1  0
 39 30  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 14 52  1  0
 17 53  1  6
 19 54  1  6
 20 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  1
 23 59  1  0
 24 60  1  6
 25 61  1  0
 26 62  1  1
 27 63  1  0
 30 64  1  1
 32 65  1  1
 33 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  6
 36 70  1  0
 37 71  1  1
 38 72  1  0
 39 73  1  6
 40 74  1  0
 42 75  1  0
M  END


  Mrv0541 02241212162D          

 43 47  0  0  0  0            999 V2000
   -2.4212    1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    1.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    3.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    2.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    3.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -0.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -0.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501    0.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2790    0.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935   -0.0671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9935   -0.8921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2790   -1.3046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5646   -0.8921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5646   -0.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8501   -1.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7080    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7080   -1.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2790   -2.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4224   -0.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    3.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    4.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9565    4.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3690    3.5952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9565    2.8808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1315    2.8808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7190    2.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690    2.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    5.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690    5.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1940    3.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    5.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2 38  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  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
 26 20  1  1  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 22 28  1  1  0  0  0
 23 29  1  6  0  0  0
 24 30  1  1  0  0  0
 28 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 36 39  1  6  0  0  0
 33 40  1  1  0  0  0
 34 41  1  6  0  0  0
 35 42  1  1  0  0  0
 40 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301984

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O16/c28-7-15-18(32)21(35)23(37)26(41-15)40-14-6-13-17(11(31)5-12(39-13)9-1-3-10(30)4-2-9)20(34)25(14)43-27-24(38)22(36)19(33)16(8-29)42-27/h1-4,6,12,15-16,18-19,21-24,26-30,32-38H,5,7-8H2/t12?,15-,16-,18-,19-,21+,22+,23-,24-,26-,27+/m1/s1

> <INCHI_KEY>
YIVXUBJSZSRYMU-BPQPTMSLSA-N

> <FORMULA>
C27H32O16

> <MOLECULAR_WEIGHT>
612.5334

> <EXACT_MASS>
612.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
58.89849719966603

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-2.0045934580000004

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.324306069018641

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.406223670840069

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0742520593802816

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
137.5595

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301984
     RDKit          3D
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside
 75 79  0  0  0  0  0  0  0  0999 V2000
    1.6778   -4.0067   -1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -3.0779   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -3.1692   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821   -1.8390   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108   -1.8418   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531   -1.9743   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0036   -1.9876   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4524   -1.8637    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098   -1.8739    0.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4963   -1.7309    1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -1.7194    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.8390    0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -0.7189   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.4759    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    0.6440   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    1.8392   -0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    2.5351   -0.2284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4968    3.3340   -1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    4.4385   -1.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7651    4.1459   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158    3.3684   -2.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    5.4203   -0.2616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6574    6.6036   -0.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    4.7966    0.6142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4139    5.4810    1.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    3.3863    0.9607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8003    2.7714    1.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -0.4744   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -0.4194   -1.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -1.1658   -0.2262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7266   -1.7354   -1.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -2.7013   -0.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3215   -3.5209   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388   -4.1421   -2.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -1.9726    0.7663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0250   -2.8553    1.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -1.3880    1.7345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7815   -0.7613    2.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.4064    0.9447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2448   -0.1681    1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -1.7031   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -2.8098   -1.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -1.8228   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -3.3114    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -4.0208   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -1.6493   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3423   -2.0726   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7240   -2.0954   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753   -0.9547    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8525   -1.6337    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044   -1.6156    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    1.3409    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    1.8708   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    4.9739   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851    3.6764   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    5.1081   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    3.8859   -2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    5.6769    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142    6.5047   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098    4.8169    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590    5.9674    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194    3.4974    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    2.4580    2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765   -2.0029    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -3.3327    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472   -2.8687   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8655   -4.2850   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -4.6161   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7431   -1.1477    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9607   -2.6582    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -2.2108    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4700   -1.3511    3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    0.4834    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -0.0301    2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785   -2.9548   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 28 41  1  0
 41 42  1  0
 41 43  2  0
 43  2  1  0
 11  5  1  0
 43 13  1  0
 26 17  1  0
 39 30  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 14 52  1  0
 17 53  1  6
 19 54  1  6
 20 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  1
 23 59  1  0
 24 60  1  6
 25 61  1  0
 26 62  1  1
 27 63  1  0
 30 64  1  1
 32 65  1  1
 33 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  6
 36 70  1  0
 37 71  1  1
 38 72  1  0
 39 73  1  6
 40 74  1  0
 42 75  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.520   3.725   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.853   2.955   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.853   1.415   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.520   0.645   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.186   1.415   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.186   2.955   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.852   3.725   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.852   0.645   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.519   1.415   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.519   2.955   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.815   3.725   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.149   6.035   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.815   5.265   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.149   2.955   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.482   3.725   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.482   5.265   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.816   6.035   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.852  -0.895   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.520  -0.895   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -7.187   0.645   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -9.854   0.645   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -11.188  -0.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.188  -1.665   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.854  -2.435   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.521  -1.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.521  -0.125   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.187  -2.435   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -12.522   0.645   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -12.522  -2.435   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -9.854  -3.975   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -13.855  -0.125   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.942   6.711   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.712   8.045   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.252   8.045   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.022   6.711   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.252   5.377   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.712   5.377   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.942   4.044   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -10.022   4.044   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.942   9.379   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.022   9.379   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -11.562   6.711   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.712  10.712   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1   38    3                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    8    6                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   17                                                  
CONECT   17   16                                                            
CONECT   18    8                                                            
CONECT   19    4                                                            
CONECT   20    3   26                                                       
CONECT   21   22   26                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   20   21   25                                                  
CONECT   27   25                                                            
CONECT   28   22   31                                                       
CONECT   29   23                                                            
CONECT   30   24                                                            
CONECT   31   28                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   39                                                  
CONECT   37   32   36   38                                                  
CONECT   38    2   37                                                       
CONECT   39   36                                                            
CONECT   40   33   43                                                       
CONECT   41   34                                                            
CONECT   42   35                                                            
CONECT   43   40                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0301984
HETATM    1  O1  UNL     1       1.678  -4.007  -1.418  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.249  -3.078  -0.794  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.615  -3.169  -0.220  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.282  -1.839  -0.483  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.711  -1.842  -0.103  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.653  -1.974  -1.098  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.004  -1.988  -0.841  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.452  -1.864   0.469  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.810  -1.874   0.760  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.496  -1.731   1.464  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.148  -1.719   1.191  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.550  -0.839   0.171  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.185  -0.719  -0.138  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.538   0.476   0.039  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.160   0.644  -0.259  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.381   1.839  -0.072  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.527   2.535  -0.228  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.497   3.334  -1.412  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.698   4.438  -1.304  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.765   4.146  -1.060  1.00  0.00           C  
HETATM   21  O6  UNL     1       1.316   3.368  -2.067  1.00  0.00           O  
HETATM   22  C16 UNL     1      -1.200   5.420  -0.262  1.00  0.00           C  
HETATM   23  O7  UNL     1      -1.657   6.604  -0.831  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.260   4.797   0.614  1.00  0.00           C  
HETATM   25  O8  UNL     1      -2.414   5.481   1.813  1.00  0.00           O  
HETATM   26  C18 UNL     1      -1.825   3.386   0.961  1.00  0.00           C  
HETATM   27  O9  UNL     1      -2.800   2.771   1.730  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.466  -0.474  -0.727  1.00  0.00           C  
HETATM   29  O10 UNL     1      -1.846  -0.419  -1.027  1.00  0.00           O  
HETATM   30  C20 UNL     1      -2.761  -1.166  -0.226  1.00  0.00           C  
HETATM   31  O11 UNL     1      -3.727  -1.735  -1.029  1.00  0.00           O  
HETATM   32  C21 UNL     1      -4.405  -2.701  -0.305  1.00  0.00           C  
HETATM   33  C22 UNL     1      -5.322  -3.521  -1.188  1.00  0.00           C  
HETATM   34  O12 UNL     1      -4.539  -4.142  -2.156  1.00  0.00           O  
HETATM   35  C23 UNL     1      -5.203  -1.973   0.766  1.00  0.00           C  
HETATM   36  O13 UNL     1      -6.025  -2.855   1.436  1.00  0.00           O  
HETATM   37  C24 UNL     1      -4.211  -1.388   1.734  1.00  0.00           C  
HETATM   38  O14 UNL     1      -4.781  -0.761   2.818  1.00  0.00           O  
HETATM   39  C25 UNL     1      -3.331  -0.406   0.945  1.00  0.00           C  
HETATM   40  O15 UNL     1      -2.245  -0.168   1.802  1.00  0.00           O  
HETATM   41  C26 UNL     1       0.184  -1.703  -0.917  1.00  0.00           C  
HETATM   42  O16 UNL     1      -0.450  -2.810  -1.395  1.00  0.00           O  
HETATM   43  C27 UNL     1       1.524  -1.823  -0.619  1.00  0.00           C  
HETATM   44  H1  UNL     1       3.522  -3.311   0.885  1.00  0.00           H  
HETATM   45  H2  UNL     1       4.181  -4.021  -0.626  1.00  0.00           H  
HETATM   46  H3  UNL     1       4.208  -1.649  -1.570  1.00  0.00           H  
HETATM   47  H4  UNL     1       6.342  -2.073  -2.132  1.00  0.00           H  
HETATM   48  H5  UNL     1       8.724  -2.095  -1.660  1.00  0.00           H  
HETATM   49  H6  UNL     1      10.275  -0.955   0.757  1.00  0.00           H  
HETATM   50  H7  UNL     1       7.852  -1.634   2.486  1.00  0.00           H  
HETATM   51  H8  UNL     1       5.404  -1.616   1.972  1.00  0.00           H  
HETATM   52  H9  UNL     1       2.068   1.341   0.417  1.00  0.00           H  
HETATM   53  H10 UNL     1      -2.388   1.871  -0.427  1.00  0.00           H  
HETATM   54  H11 UNL     1      -0.748   4.974  -2.275  1.00  0.00           H  
HETATM   55  H12 UNL     1       0.985   3.676  -0.097  1.00  0.00           H  
HETATM   56  H13 UNL     1       1.340   5.108  -1.098  1.00  0.00           H  
HETATM   57  H14 UNL     1       1.680   3.886  -2.824  1.00  0.00           H  
HETATM   58  H15 UNL     1      -0.345   5.677   0.388  1.00  0.00           H  
HETATM   59  H16 UNL     1      -2.014   6.505  -1.737  1.00  0.00           H  
HETATM   60  H17 UNL     1      -3.210   4.817   0.080  1.00  0.00           H  
HETATM   61  H18 UNL     1      -3.259   5.967   1.878  1.00  0.00           H  
HETATM   62  H19 UNL     1      -0.919   3.497   1.592  1.00  0.00           H  
HETATM   63  H20 UNL     1      -2.385   2.458   2.565  1.00  0.00           H  
HETATM   64  H21 UNL     1      -2.177  -2.003   0.277  1.00  0.00           H  
HETATM   65  H22 UNL     1      -3.668  -3.333   0.201  1.00  0.00           H  
HETATM   66  H23 UNL     1      -6.047  -2.869  -1.690  1.00  0.00           H  
HETATM   67  H24 UNL     1      -5.865  -4.285  -0.625  1.00  0.00           H  
HETATM   68  H25 UNL     1      -3.814  -4.616  -1.655  1.00  0.00           H  
HETATM   69  H26 UNL     1      -5.743  -1.148   0.257  1.00  0.00           H  
HETATM   70  H27 UNL     1      -6.961  -2.658   1.143  1.00  0.00           H  
HETATM   71  H28 UNL     1      -3.536  -2.211   2.046  1.00  0.00           H  
HETATM   72  H29 UNL     1      -5.470  -1.351   3.194  1.00  0.00           H  
HETATM   73  H30 UNL     1      -3.894   0.483   0.704  1.00  0.00           H  
HETATM   74  H31 UNL     1      -2.511  -0.030   2.732  1.00  0.00           H  
HETATM   75  H32 UNL     1      -1.378  -2.955  -1.689  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   43
CONECT    3    4   44   45
CONECT    4    5   12   46
CONECT    5    6    6   11
CONECT    6    7   47
CONECT    7    8    8   48
CONECT    8    9   10
CONECT    9   49
CONECT   10   11   11   50
CONECT   11   51
CONECT   12   13
CONECT   13   14   14   43
CONECT   14   15   52
CONECT   15   16   28   28
CONECT   16   17
CONECT   17   18   26   53
CONECT   18   19
CONECT   19   20   22   54
CONECT   20   21   55   56
CONECT   21   57
CONECT   22   23   24   58
CONECT   23   59
CONECT   24   25   26   60
CONECT   25   61
CONECT   26   27   62
CONECT   27   63
CONECT   28   29   41
CONECT   29   30
CONECT   30   31   39   64
CONECT   31   32
CONECT   32   33   35   65
CONECT   33   34   66   67
CONECT   34   68
CONECT   35   36   37   69
CONECT   36   70
CONECT   37   38   39   71
CONECT   38   72
CONECT   39   40   73
CONECT   40   74
CONECT   41   42   43   43
CONECT   42   75
END

HMDB0301984
     RDKit          3D
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside
 75 79  0  0  0  0  0  0  0  0999 V2000
    1.6778   -4.0067   -1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -3.0779   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -3.1692   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821   -1.8390   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108   -1.8418   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531   -1.9743   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0036   -1.9876   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4524   -1.8637    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098   -1.8739    0.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4963   -1.7309    1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -1.7194    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.8390    0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -0.7189   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.4759    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    0.6440   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    1.8392   -0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    2.5351   -0.2284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4968    3.3340   -1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    4.4385   -1.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7651    4.1459   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158    3.3684   -2.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    5.4203   -0.2616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6574    6.6036   -0.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    4.7966    0.6142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4139    5.4810    1.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    3.3863    0.9607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8003    2.7714    1.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -0.4744   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -0.4194   -1.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -1.1658   -0.2262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7266   -1.7354   -1.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -2.7013   -0.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3215   -3.5209   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388   -4.1421   -2.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -1.9726    0.7663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0250   -2.8553    1.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -1.3880    1.7345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7815   -0.7613    2.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.4064    0.9447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2448   -0.1681    1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -1.7031   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -2.8098   -1.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -1.8228   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -3.3114    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -4.0208   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -1.6493   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3423   -2.0726   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7240   -2.0954   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753   -0.9547    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8525   -1.6337    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044   -1.6156    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    1.3409    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    1.8708   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    4.9739   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851    3.6764   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    5.1081   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    3.8859   -2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    5.6769    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142    6.5047   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098    4.8169    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590    5.9674    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194    3.4974    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    2.4580    2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765   -2.0029    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -3.3327    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472   -2.8687   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8655   -4.2850   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -4.6161   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7431   -1.1477    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9607   -2.6582    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -2.2108    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4700   -1.3511    3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    0.4834    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -0.0301    2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785   -2.9548   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 28 41  1  0
 41 42  1  0
 41 43  2  0
 43  2  1  0
 11  5  1  0
 43 13  1  0
 26 17  1  0
 39 30  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 14 52  1  0
 17 53  1  6
 19 54  1  6
 20 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  1
 23 59  1  0
 24 60  1  6
 25 61  1  0
 26 62  1  1
 27 63  1  0
 30 64  1  1
 32 65  1  1
 33 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  6
 36 70  1  0
 37 71  1  1
 38 72  1  0
 39 73  1  6
 40 74  1  0
 42 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₁₆

Average Molecular Weight

612.5334

Monoisotopic Molecular Weight

612.169034976

IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H32O16/c28-7-15-18(32)21(35)23(37)26(41-15)40-14-6-13-17(11(31)5-12(39-13)9-1-3-10(30)4-2-9)20(34)25(14)43-27-24(38)22(36)19(33)16(8-29)42-27/h1-4,6,12,15-16,18-19,21-24,26-30,32-38H,5,7-8H2/t12?,15-,16-,18-,19-,21+,22+,23-,24-,26-,27+/m1/s1

InChI Key

YIVXUBJSZSRYMU-BPQPTMSLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Safflower (FooDB: FOOD00042)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.41	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	137.56 m³·mol⁻¹	ChemAxon
Polarizability	58.9 Å³	ChemAxon
Number of Rings	5	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
AllCCS	[M+H]+	232.49	32859911
AllCCS	[M+H-H2O]+	231.344	32859911
AllCCS	[M+Na]+	233.803	32859911
AllCCS	[M+NH4]+	233.516	32859911
AllCCS	[M-H]-	227.592	32859911
AllCCS	[M+Na-2H]-	229.738	32859911
AllCCS	[M+HCOO]-	232.234	32859911
DeepCCS	[M+H]+	227.921	30932474
DeepCCS	[M-H]-	226.097	30932474
DeepCCS	[M-2H]-	259.828	30932474
DeepCCS	[M+Na]+	233.602	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,1TMS,isomer #3	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5242.1	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,1TMS,isomer #3	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4745.4	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,1TMS,isomer #3	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	8738.8	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5105.3	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	4785.0	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	7957.9	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #19	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5117.1	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #19	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4734.2	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #19	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7782.2	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #20	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5114.7	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #20	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4738.6	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #20	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7766.9	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #21	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5123.8	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #21	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4743.8	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #21	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7830.2	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #22	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5116.7	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #22	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4734.6	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #22	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7782.4	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #23	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5110.6	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #23	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4737.8	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #23	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7768.4	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #24	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5122.8	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #24	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4744.3	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #24	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7829.8	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #44	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O	5113.5	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #44	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O	4795.8	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TMS,isomer #44	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O	7821.5	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	4981.0	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	4798.6	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	7420.7	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #105	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O	4984.7	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #105	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O	4799.0	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #105	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O	7145.4	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #119	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O	4988.7	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #119	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O	4806.8	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #119	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O	7197.4	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #120	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O[Si](C)(C)C	5003.7	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #120	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O[Si](C)(C)C	4778.4	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #120	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O[Si](C)(C)C	7187.4	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	4990.8	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	4767.9	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	7270.7	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	4975.7	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	4767.7	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	7259.8	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4996.8	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4778.2	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	7312.4	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5053.8	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	4761.5	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	7156.7	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5009.2	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4779.1	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	7311.9	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #68	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C3=C(C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC(C2=CC=C(O)C=C2)CC3=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5017.0	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #68	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C3=C(C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC(C2=CC=C(O)C=C2)CC3=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4779.4	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #68	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(O[Si](C)(C)C)C3=C(C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC(C2=CC=C(O)C=C2)CC3=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	7314.7	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4971.7	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4765.5	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	7256.9	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #71	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5004.7	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #71	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4722.6	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #71	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7156.4	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #72	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5010.2	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #72	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4741.1	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #72	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7141.8	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #73	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5007.4	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #73	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4748.7	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #73	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7121.3	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #74	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4985.0	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #74	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4745.3	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #74	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7111.5	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #75	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5008.3	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #75	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4760.0	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #75	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7159.8	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #76	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5019.8	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #76	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4727.9	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #76	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7198.2	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #77	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4989.9	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #77	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4747.9	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #77	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7111.6	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #78	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4962.3	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #78	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4746.0	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #78	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7101.8	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #79	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4993.4	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #79	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4760.2	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #79	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7150.2	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5005.6	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4758.5	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	7271.7	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #80	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5010.4	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #80	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4760.9	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #80	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7162.9	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #81	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4990.7	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #81	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4758.5	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #81	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7153.1	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #82	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5014.2	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #82	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4771.8	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #82	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7201.6	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #83	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5002.3	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #83	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4720.6	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #83	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7156.7	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #84	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5007.5	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #84	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4740.7	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #84	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7139.4	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #85	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5014.5	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #85	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4726.1	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,3TMS,isomer #85	C[Si](C)(C)OC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	7198.2	Standard polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O	5501.3	Semi standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O	5225.3	Standard non polar	33892256
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC3=C(C(=O)CC(C4=CC=C(O)C=C4)O3)C(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O	7509.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside 10V, Positive-QTOF	splash10-0gx1-0120921000-f06af458097413e9fdb9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside 20V, Positive-QTOF	splash10-0019-0291800000-2810644296fabcff0c6e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside 40V, Positive-QTOF	splash10-000i-0392300000-53943c8f45e263345f91	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside 10V, Negative-QTOF	splash10-03dj-2302946000-6116d7cf6670c9aa4f9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside 20V, Negative-QTOF	splash10-000t-0231920000-ed2047b374abb97973ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside 40V, Negative-QTOF	splash10-002r-4693400000-2f1254ab7cd56e51dc62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside 10V, Positive-QTOF	splash10-0w29-0000905000-d4777a226fe94e9b19f9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside 20V, Positive-QTOF	splash10-0udi-0000900000-2943db2e6a741302d818	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside 40V, Positive-QTOF	splash10-0ue9-0008900000-dc79b7d50d529cd80a4e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside 10V, Negative-QTOF	splash10-03di-0000309000-09c80b88bc0431c87827	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside 20V, Negative-QTOF	splash10-01ot-0001907000-3cc24efb8c67470098c6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside 40V, Negative-QTOF	splash10-002b-0306902000-6ef432ba368163ebebff	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001710

KNApSAcK ID

Not Available

Chemspider ID

59696241

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside (HMDB0301984)

MOL for HMDB0301984 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)

3D MOL for HMDB0301984 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)

3D SDF for HMDB0301984 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)

3D-SDF for HMDB0301984 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)

PDB for HMDB0301984 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)

3D PDB for HMDB0301984 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)

SMILES for HMDB0301984 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)

INCHI for HMDB0301984 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)

Structure for HMDB0301984 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)

3D Structure for HMDB0301984 (5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra