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

2012-09-12 02:51:52 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041199

Secondary Accession Numbers

HMDB41199

Metabolite Identification

Common Name

Vitexin 6''-(3-hydroxy-3-methylglutarate)

Description

Vitexin 6''-(3-hydroxy-3-methylglutarate) belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Vitexin 6''-(3-hydroxy-3-methylglutarate) has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make vitexin 6''-(3-hydroxy-3-methylglutarate) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Vitexin 6''-(3-hydroxy-3-methylglutarate).

Structure

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

  Mrv0541 05061312282D          

 41 44  0  0  0  0            999 V2000
   -1.7309   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  7  2  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  2  0  0  0  0
 25 21  1  0  0  0  0
 26 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27  1  1  0  0  0  0
 27  8  1  0  0  0  0
 27  9  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31 15  2  0  0  0  0
 32 18  2  0  0  0  0
 33 18  1  0  0  0  0
 34 19  2  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 27  1  0  0  0  0
 39 10  1  0  0  0  0
 39 19  1  0  0  0  0
 40 16  1  0  0  0  0
 40 25  1  0  0  0  0
 41 17  1  0  0  0  0
 41 26  1  0  0  0  0
M  END

HMDB0041199
     RDKit          3D
Vitexin 6''-(3-hydroxy-3-methylglutarate)
 69 72  0  0  0  0  0  0  0  0999 V2000
    5.8035    0.3352    1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    1.0491    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8697    0.1744   -0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662    2.2652    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785    1.9520    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6170    0.7697    1.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1534    2.9686    1.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    1.5078   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704    0.3773   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   -0.7840   -0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.5679   -1.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -0.4739   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -1.2518   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524   -0.4573    0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -0.1728   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    0.1416    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    0.3980    2.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    0.2993    2.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    0.7286    3.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670    0.8309    3.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    1.1642    4.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.5885    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306    0.6823    2.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939    0.9856    3.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013    0.4384    1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    0.1009    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7045   -0.1437   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671   -0.0259   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8879   -0.2655   -1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3289   -0.6350   -3.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1658   -0.8716   -4.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715   -0.7603   -3.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706   -0.5134   -1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    0.0356    0.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    0.2439    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -0.8349   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    0.0447   -2.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676   -1.9750   -1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -1.6757   -3.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -2.4400   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024   -3.1191   -1.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046   -0.7654    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5655    0.6230    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.5921    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165   -0.6864    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775    2.7490   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    3.0225    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1593    2.8148    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2567    2.0063   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    2.2640    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    0.0088   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -1.1769   -2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -1.6751    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115    0.9246   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    0.4757    3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592    0.9241    4.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008    1.2894    5.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625    0.5113    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5593    0.2606    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9633   -0.1635   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1575   -0.7850   -4.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5256   -1.0512   -4.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384   -0.6360   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -1.2177   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -0.4829   -3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512   -2.8730   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -2.4017   -3.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -3.1157   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -3.6853   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 15 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 13  1  0
 35 16  1  0
 35 22  2  0
 33 27  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 15 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 25 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  0
M  END

  Mrv0541 05061312282D          

 41 44  0  0  0  0            999 V2000
   -1.7309   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  7  2  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  2  0  0  0  0
 25 21  1  0  0  0  0
 26 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27  1  1  0  0  0  0
 27  8  1  0  0  0  0
 27  9  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31 15  2  0  0  0  0
 32 18  2  0  0  0  0
 33 18  1  0  0  0  0
 34 19  2  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 27  1  0  0  0  0
 39 10  1  0  0  0  0
 39 19  1  0  0  0  0
 40 16  1  0  0  0  0
 40 25  1  0  0  0  0
 41 17  1  0  0  0  0
 41 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041199

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)(CC(O)=O)CC(=O)OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O14/c1-27(38,8-18(32)33)9-19(34)39-10-17-22(35)23(36)24(37)26(41-17)21-14(30)6-13(29)20-15(31)7-16(40-25(20)21)11-2-4-12(28)5-3-11/h2-7,17,22-24,26,28-30,35-38H,8-10H2,1H3,(H,32,33)

> <INCHI_KEY>
FUKCNWJCRSRWIJ-UHFFFAOYSA-N

> <FORMULA>
C27H28O14

> <MOLECULAR_WEIGHT>
576.5028

> <EXACT_MASS>
576.147905604

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
55.41729162051378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
-0.13440188766666678

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.200384692667445

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.751609570145102

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083920901293686

> <JCHEM_POLAR_SURFACE_AREA>
240.73999999999992

> <JCHEM_REFRACTIVITY>
136.67769999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041199
     RDKit          3D
Vitexin 6''-(3-hydroxy-3-methylglutarate)
 69 72  0  0  0  0  0  0  0  0999 V2000
    5.8035    0.3352    1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    1.0491    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8697    0.1744   -0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662    2.2652    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785    1.9520    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6170    0.7697    1.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1534    2.9686    1.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    1.5078   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704    0.3773   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   -0.7840   -0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.5679   -1.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -0.4739   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -1.2518   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524   -0.4573    0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -0.1728   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    0.1416    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    0.3980    2.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    0.2993    2.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    0.7286    3.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670    0.8309    3.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    1.1642    4.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.5885    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306    0.6823    2.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939    0.9856    3.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013    0.4384    1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    0.1009    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7045   -0.1437   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671   -0.0259   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8879   -0.2655   -1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3289   -0.6350   -3.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1658   -0.8716   -4.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715   -0.7603   -3.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706   -0.5134   -1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    0.0356    0.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    0.2439    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -0.8349   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    0.0447   -2.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676   -1.9750   -1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -1.6757   -3.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -2.4400   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024   -3.1191   -1.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046   -0.7654    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5655    0.6230    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.5921    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165   -0.6864    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775    2.7490   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    3.0225    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1593    2.8148    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2567    2.0063   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    2.2640    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    0.0088   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -1.1769   -2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -1.6751    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115    0.9246   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    0.4757    3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592    0.9241    4.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008    1.2894    5.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625    0.5113    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5593    0.2606    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9633   -0.1635   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1575   -0.7850   -4.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5256   -1.0512   -4.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384   -0.6360   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -1.2177   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -0.4829   -3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512   -2.8730   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -2.4017   -3.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -3.1157   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -3.6853   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 15 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 13  1  0
 35 16  1  0
 35 22  2  0
 33 27  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 15 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 25 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.231  -6.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.771  -4.056   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2    4   11                                                       
CONECT    3    5   11                                                       
CONECT    4    2   12                                                       
CONECT    5    3   12                                                       
CONECT    6   13   14                                                       
CONECT    7   15   16                                                       
CONECT    8   18   27                                                       
CONECT    9   19   27                                                       
CONECT   10   17   39                                                       
CONECT   11    2    3   16                                                  
CONECT   12    4    5   28                                                  
CONECT   13    6   20   29                                                  
CONECT   14    6   21   30                                                  
CONECT   15    7   20   31                                                  
CONECT   16    7   11   40                                                  
CONECT   17   10   22   41                                                  
CONECT   18    8   32   33                                                  
CONECT   19    9   34   39                                                  
CONECT   20   13   15   25                                                  
CONECT   21   14   25   26                                                  
CONECT   22   17   23   35                                                  
CONECT   23   22   24   36                                                  
CONECT   24   23   26   37                                                  
CONECT   25   20   21   40                                                  
CONECT   26   21   24   41                                                  
CONECT   27    1    8    9   38                                             
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   18                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   27                                                            
CONECT   39   10   19                                                       
CONECT   40   16   25                                                       
CONECT   41   17   26                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0041199
HETATM    1  C1  UNL     1       5.804   0.335   1.767  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.091   1.049   0.486  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.870   0.174  -0.311  1.00  0.00           O  
HETATM    4  C3  UNL     1       6.966   2.265   0.714  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.279   1.952   1.296  1.00  0.00           C  
HETATM    6  O2  UNL     1       8.617   0.770   1.510  1.00  0.00           O  
HETATM    7  O3  UNL     1       9.153   2.969   1.612  1.00  0.00           O  
HETATM    8  C5  UNL     1       4.878   1.508  -0.258  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.970   0.377  -0.639  1.00  0.00           C  
HETATM   10  O4  UNL     1       4.307  -0.784  -0.306  1.00  0.00           O  
HETATM   11  O5  UNL     1       2.806   0.568  -1.328  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.957  -0.474  -1.684  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.371  -1.252  -0.529  1.00  0.00           C  
HETATM   14  O6  UNL     1       0.652  -0.457   0.258  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.675  -0.173  -0.037  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.336   0.142   1.226  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.580   0.398   2.368  1.00  0.00           C  
HETATM   18  O7  UNL     1       0.789   0.299   2.220  1.00  0.00           O  
HETATM   19  C12 UNL     1      -1.068   0.729   3.581  1.00  0.00           C  
HETATM   20  C13 UNL     1      -2.467   0.831   3.736  1.00  0.00           C  
HETATM   21  O8  UNL     1      -2.928   1.164   4.968  1.00  0.00           O  
HETATM   22  C14 UNL     1      -3.258   0.588   2.639  1.00  0.00           C  
HETATM   23  C15 UNL     1      -4.631   0.682   2.743  1.00  0.00           C  
HETATM   24  O9  UNL     1      -5.194   0.986   3.836  1.00  0.00           O  
HETATM   25  C16 UNL     1      -5.401   0.438   1.623  1.00  0.00           C  
HETATM   26  C17 UNL     1      -4.828   0.101   0.396  1.00  0.00           C  
HETATM   27  C18 UNL     1      -5.705  -0.144  -0.750  1.00  0.00           C  
HETATM   28  C19 UNL     1      -7.067  -0.026  -0.698  1.00  0.00           C  
HETATM   29  C20 UNL     1      -7.888  -0.265  -1.804  1.00  0.00           C  
HETATM   30  C21 UNL     1      -7.329  -0.635  -3.001  1.00  0.00           C  
HETATM   31  O10 UNL     1      -8.166  -0.872  -4.102  1.00  0.00           O  
HETATM   32  C22 UNL     1      -5.972  -0.760  -3.082  1.00  0.00           C  
HETATM   33  C23 UNL     1      -5.171  -0.513  -1.955  1.00  0.00           C  
HETATM   34  O11 UNL     1      -3.535   0.036   0.392  1.00  0.00           O  
HETATM   35  C24 UNL     1      -2.701   0.244   1.382  1.00  0.00           C  
HETATM   36  C25 UNL     1      -1.319  -0.835  -1.140  1.00  0.00           C  
HETATM   37  O12 UNL     1      -1.612   0.045  -2.215  1.00  0.00           O  
HETATM   38  C26 UNL     1      -0.568  -1.975  -1.830  1.00  0.00           C  
HETATM   39  O13 UNL     1      -0.205  -1.676  -3.137  1.00  0.00           O  
HETATM   40  C27 UNL     1       0.634  -2.440  -1.096  1.00  0.00           C  
HETATM   41  O14 UNL     1       1.502  -3.119  -1.935  1.00  0.00           O  
HETATM   42  H1  UNL     1       5.905  -0.765   1.619  1.00  0.00           H  
HETATM   43  H2  UNL     1       6.566   0.623   2.518  1.00  0.00           H  
HETATM   44  H3  UNL     1       4.817   0.592   2.217  1.00  0.00           H  
HETATM   45  H4  UNL     1       7.017  -0.686   0.120  1.00  0.00           H  
HETATM   46  H5  UNL     1       7.078   2.749  -0.302  1.00  0.00           H  
HETATM   47  H6  UNL     1       6.441   3.022   1.346  1.00  0.00           H  
HETATM   48  H7  UNL     1      10.159   2.815   1.536  1.00  0.00           H  
HETATM   49  H8  UNL     1       5.257   2.006  -1.195  1.00  0.00           H  
HETATM   50  H9  UNL     1       4.322   2.264   0.319  1.00  0.00           H  
HETATM   51  H10 UNL     1       1.127   0.009  -2.284  1.00  0.00           H  
HETATM   52  H11 UNL     1       2.427  -1.177  -2.432  1.00  0.00           H  
HETATM   53  H12 UNL     1       2.219  -1.675   0.047  1.00  0.00           H  
HETATM   54  H13 UNL     1      -0.512   0.925  -0.442  1.00  0.00           H  
HETATM   55  H14 UNL     1       1.383   0.476   3.010  1.00  0.00           H  
HETATM   56  H15 UNL     1      -0.459   0.924   4.462  1.00  0.00           H  
HETATM   57  H16 UNL     1      -3.801   1.289   5.314  1.00  0.00           H  
HETATM   58  H17 UNL     1      -6.462   0.511   1.710  1.00  0.00           H  
HETATM   59  H18 UNL     1      -7.559   0.261   0.203  1.00  0.00           H  
HETATM   60  H19 UNL     1      -8.963  -0.163  -1.732  1.00  0.00           H  
HETATM   61  H20 UNL     1      -9.157  -0.785  -4.064  1.00  0.00           H  
HETATM   62  H21 UNL     1      -5.526  -1.051  -4.018  1.00  0.00           H  
HETATM   63  H22 UNL     1      -4.138  -0.636  -2.114  1.00  0.00           H  
HETATM   64  H23 UNL     1      -2.332  -1.218  -0.840  1.00  0.00           H  
HETATM   65  H24 UNL     1      -1.779  -0.483  -3.055  1.00  0.00           H  
HETATM   66  H25 UNL     1      -1.251  -2.873  -1.925  1.00  0.00           H  
HETATM   67  H26 UNL     1      -0.383  -2.402  -3.771  1.00  0.00           H  
HETATM   68  H27 UNL     1       0.415  -3.116  -0.240  1.00  0.00           H  
HETATM   69  H28 UNL     1       2.147  -3.685  -1.435  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    4    8
CONECT    3   45
CONECT    4    5   46   47
CONECT    5    6    6    7
CONECT    7   48
CONECT    8    9   49   50
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   51   52
CONECT   13   14   40   53
CONECT   14   15
CONECT   15   16   36   54
CONECT   16   17   17   35
CONECT   17   18   19
CONECT   18   55
CONECT   19   20   20   56
CONECT   20   21   22
CONECT   21   57
CONECT   22   23   35   35
CONECT   23   24   24   25
CONECT   25   26   26   58
CONECT   26   27   34
CONECT   27   28   28   33
CONECT   28   29   59
CONECT   29   30   30   60
CONECT   30   31   32
CONECT   31   61
CONECT   32   33   33   62
CONECT   33   63
CONECT   34   35
CONECT   36   37   38   64
CONECT   37   65
CONECT   38   39   40   66
CONECT   39   67
CONECT   40   41   68
CONECT   41   69
END

HMDB0041199
     RDKit          3D
Vitexin 6''-(3-hydroxy-3-methylglutarate)
 69 72  0  0  0  0  0  0  0  0999 V2000
    5.8035    0.3352    1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    1.0491    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8697    0.1744   -0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662    2.2652    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785    1.9520    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6170    0.7697    1.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1534    2.9686    1.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    1.5078   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704    0.3773   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   -0.7840   -0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.5679   -1.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -0.4739   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -1.2518   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524   -0.4573    0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -0.1728   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    0.1416    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    0.3980    2.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    0.2993    2.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    0.7286    3.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670    0.8309    3.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    1.1642    4.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.5885    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306    0.6823    2.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939    0.9856    3.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013    0.4384    1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    0.1009    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7045   -0.1437   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671   -0.0259   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8879   -0.2655   -1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3289   -0.6350   -3.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1658   -0.8716   -4.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715   -0.7603   -3.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706   -0.5134   -1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    0.0356    0.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    0.2439    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -0.8349   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    0.0447   -2.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676   -1.9750   -1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -1.6757   -3.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -2.4400   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024   -3.1191   -1.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046   -0.7654    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5655    0.6230    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.5921    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165   -0.6864    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775    2.7490   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    3.0225    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1593    2.8148    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2567    2.0063   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    2.2640    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    0.0088   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -1.1769   -2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -1.6751    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115    0.9246   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    0.4757    3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592    0.9241    4.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008    1.2894    5.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625    0.5113    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5593    0.2606    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9633   -0.1635   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1575   -0.7850   -4.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5256   -1.0512   -4.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384   -0.6360   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -1.2177   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -0.4829   -3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512   -2.8730   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -2.4017   -3.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -3.1157   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -3.6853   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 15 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 13  1  0
 35 16  1  0
 35 22  2  0
 33 27  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 15 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 25 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Vitexin 6''-(3-hydroxy-3-methylglutaric acid)	Generator
5-({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoate	Generator

Chemical Formula

C₂₇H₂₈O₁₄

Average Molecular Weight

576.5028

Monoisotopic Molecular Weight

576.147905604

IUPAC Name

5-({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid

Traditional Name

5-({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid

CAS Registry Number

154639-29-9

SMILES

CC(O)(CC(O)=O)CC(=O)OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C27H28O14/c1-27(38,8-18(32)33)9-19(34)39-10-17-22(35)23(36)24(37)26(41-17)21-14(30)6-13(29)20-15(31)7-16(40-25(20)21)11-2-4-12(28)5-3-11/h2-7,17,22-24,26,28-30,35-38H,8-10H2,1H3,(H,32,33)

InChI Key

FUKCNWJCRSRWIJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Glycosyl compound
Chromone
C-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Pyranone
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Pyran
Benzenoid
Oxane
Dicarboxylic acid or derivatives
Vinylogous acid
Tertiary alcohol
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Dialkyl ether
Polyol
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041199)
Cytoplasm (HMDB: HMDB0041199)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041199)

Source

Exogenous

Exogenous (HMDB: HMDB0041199)

Food

Food (HMDB: HMDB0041199)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0041199)
Poaceae (HMDB: HMDB0041199)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041199)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.86 g/L	ALOGPS
logP	0.89	ALOGPS
logP	-0.13	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	240.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	136.68 m³·mol⁻¹	ChemAxon
Polarizability	55.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	218.41	30932474
DeepCCS	[M-H]-	216.191	30932474
DeepCCS	[M-2H]-	249.432	30932474
DeepCCS	[M+Na]+	224.323	30932474
AllCCS	[M+H]+	229.5	32859911
AllCCS	[M+H-H2O]+	228.0	32859911
AllCCS	[M+NH4]+	230.9	32859911
AllCCS	[M+Na]+	231.3	32859911
AllCCS	[M-H]-	230.0	32859911
AllCCS	[M+Na-2H]-	232.4	32859911
AllCCS	[M+HCOO]-	235.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vitexin 6''-(3-hydroxy-3-methylglutarate)	CC(O)(CC(O)=O)CC(=O)OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1	6515.9	Standard polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate)	CC(O)(CC(O)=O)CC(=O)OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1	3782.5	Standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate)	CC(O)(CC(O)=O)CC(=O)OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1	5426.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vitexin 6''-(3-hydroxy-3-methylglutarate),1TMS,isomer #1	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O)O[Si](C)(C)C	5227.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),1TMS,isomer #2	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	5087.8	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),1TMS,isomer #3	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	5183.1	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),1TMS,isomer #4	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	5208.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),1TMS,isomer #5	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	5185.7	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),1TMS,isomer #6	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O	5202.1	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),1TMS,isomer #7	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O	5219.8	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),1TMS,isomer #8	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O	5225.0	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #1	CC(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5047.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #10	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	5004.9	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #11	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C	4957.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #12	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4969.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #13	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4965.8	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #14	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	5071.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #15	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	5097.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #16	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	5077.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #17	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5106.7	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #18	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5101.1	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #19	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	5087.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #2	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O)O[Si](C)(C)C	5112.9	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #20	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	5116.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #21	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	5090.9	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #22	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5113.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #23	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	5090.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #24	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	5109.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #25	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	5089.0	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #26	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O	5099.8	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #27	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O	5110.0	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #28	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O	5141.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #3	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O)O[Si](C)(C)C	5151.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #4	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O)O[Si](C)(C)C	5133.9	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #5	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	5111.1	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #6	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	5126.7	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #7	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	5121.1	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #8	CC(O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	4987.7	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TMS,isomer #9	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	5018.9	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #1	CC(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4915.9	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #10	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4960.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #11	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4968.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #12	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O)O[Si](C)(C)C	5009.1	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #13	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	4977.7	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #14	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4987.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #15	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4990.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #16	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	4980.7	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #17	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4978.7	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #18	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4989.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #19	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	5002.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #2	CC(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4945.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #20	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4998.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #21	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	5004.1	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #22	CC(O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	4867.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #23	CC(O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	4883.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #24	CC(O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C	4844.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #25	CC(O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4843.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #26	CC(O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4849.0	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #27	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	4914.8	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #28	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C	4863.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #29	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4871.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #3	CC(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4935.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #30	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4874.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #31	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C	4857.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #32	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4863.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #33	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4872.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #34	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4864.8	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #35	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4871.9	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #36	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4872.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #37	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	4934.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #38	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	4947.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #39	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4960.7	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #4	CC(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4911.7	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #40	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4959.9	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #41	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	4967.9	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #42	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4978.0	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #43	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4975.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #44	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4980.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #45	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4972.0	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #46	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5002.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #47	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4935.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #48	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4944.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #49	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4958.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #5	CC(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4919.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #50	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4970.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #51	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4979.1	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #52	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4980.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #53	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	4933.9	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #54	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	4949.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #55	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	4972.8	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #56	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O	4971.9	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #6	CC(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4929.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #7	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O)O[Si](C)(C)C	4961.9	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #8	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O)O[Si](C)(C)C	4981.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),3TMS,isomer #9	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	4961.0	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #1	CC(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4767.7	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #10	CC(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4800.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #11	CC(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4802.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #12	CC(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4817.8	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #13	CC(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4820.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #14	CC(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4834.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #15	CC(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4831.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #16	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O)O[Si](C)(C)C	4839.1	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #17	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	4804.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #18	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4793.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #19	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4809.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #2	CC(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4794.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #20	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	4840.7	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #21	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4830.7	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #22	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4844.9	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #23	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4854.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #24	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4869.1	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #25	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	4861.9	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #26	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	4858.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #27	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4851.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #28	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4867.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #29	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4881.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #3	CC(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4766.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #30	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4893.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #31	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	4892.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #32	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4893.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #33	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4897.7	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #34	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	4899.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #35	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	4934.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #36	CC(O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	4784.1	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #37	CC(O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C	4717.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #38	CC(O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4726.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #39	CC(O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4717.7	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #4	CC(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4768.0	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #40	CC(O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C	4752.7	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #41	CC(O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4762.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #42	CC(O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4755.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #43	CC(O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4739.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #44	CC(O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4758.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #45	CC(O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4745.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #46	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C	4767.9	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #47	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4779.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #48	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4774.1	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #49	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4759.8	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #5	CC(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4774.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #50	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4777.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #51	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4769.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #52	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4774.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #53	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4784.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #54	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4779.0	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #55	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4805.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #56	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	4827.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #57	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4812.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #58	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4827.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #59	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4841.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #6	CC(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4821.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #60	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4847.0	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #61	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4876.8	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #62	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4862.7	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #63	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4866.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #64	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4905.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #65	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4911.7	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #66	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4829.1	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #67	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4818.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #68	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4844.1	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #69	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4866.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #7	CC(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4783.9	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #70	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	4824.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #8	CC(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4792.9	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),4TMS,isomer #9	CC(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4801.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),1TBDMS,isomer #1	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	5467.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),1TBDMS,isomer #2	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C(C)(C)C	5370.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),1TBDMS,isomer #3	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5430.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),1TBDMS,isomer #4	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5444.9	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),1TBDMS,isomer #5	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5423.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),1TBDMS,isomer #6	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O	5406.8	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),1TBDMS,isomer #7	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O	5419.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),1TBDMS,isomer #8	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O	5420.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #1	CC(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5517.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #10	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C(C)(C)C	5479.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #11	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C(C)(C)C	5432.7	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #12	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC(=O)O[Si](C)(C)C(C)(C)C	5457.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #13	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	5424.0	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #14	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5499.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #15	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5526.0	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #16	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5505.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #17	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5528.7	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #18	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5527.8	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #19	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5514.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #2	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	5540.8	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #20	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5545.2	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #21	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5522.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #22	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5524.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #23	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5490.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #24	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5514.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #25	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5494.8	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #26	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O	5518.0	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #27	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O	5530.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #28	CC(O)(CC(=O)O)CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O	5561.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #3	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	5572.4	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #4	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC3=O)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	5556.1	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #5	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	5539.5	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #6	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	5552.9	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #7	CC(CC(=O)O)(CC(=O)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5525.3	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #8	CC(O)(CC(=O)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C(C)(C)C	5464.6	Semi standard non polar	33892256
Vitexin 6''-(3-hydroxy-3-methylglutarate),2TBDMS,isomer #9	CC(O)(CC(=O)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C(C)(C)C	5488.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-3191360000-04a80042ab8b033f5514	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (1 TMS) - 70eV, Positive	splash10-001i-4193235000-231c15134ee0d42ea6ff	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS ("Vitexin 6''-(3-hydroxy-3-methylglutarate),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) 10V, Positive-QTOF	splash10-0a4l-1200290000-302d4e1e9239119a42c7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) 20V, Positive-QTOF	splash10-05mk-4311690000-dd3f8692c431a5691141	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) 40V, Positive-QTOF	splash10-000t-6492110000-6b671d2894a125e83132	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) 10V, Negative-QTOF	splash10-02c6-2810190000-67e4ea3dc8f76cb660fc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) 20V, Negative-QTOF	splash10-01ox-3910020000-eb74d5ea31baa0a33e6c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) 40V, Negative-QTOF	splash10-03xu-3911000000-e91eb60d2c8515a0b809	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) 10V, Positive-QTOF	splash10-004i-0000090000-bc35e2d4c00896495088	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) 20V, Positive-QTOF	splash10-004i-0000090000-bc35e2d4c00896495088	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) 40V, Positive-QTOF	splash10-0a6r-0600960000-b303657693ad85af9bb9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) 10V, Negative-QTOF	splash10-004i-0000090000-31f25659b558c1347d5b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) 20V, Negative-QTOF	splash10-004i-0000090000-c85768b05a6c31050f97	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 6''-(3-hydroxy-3-methylglutarate) 40V, Negative-QTOF	splash10-0a4i-0900530000-678372cedb0c785e8b55	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021098

KNApSAcK ID

C00006349

Chemspider ID

35015126

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74977449

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

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

Showing metabocard for Vitexin 6''-(3-hydroxy-3-methylglutarate) (HMDB0041199)

MOL for HMDB0041199 (Vitexin 6''-(3-hydroxy-3-methylglutarate))

3D MOL for HMDB0041199 (Vitexin 6''-(3-hydroxy-3-methylglutarate))

3D SDF for HMDB0041199 (Vitexin 6''-(3-hydroxy-3-methylglutarate))

3D-SDF for HMDB0041199 (Vitexin 6''-(3-hydroxy-3-methylglutarate))

PDB for HMDB0041199 (Vitexin 6''-(3-hydroxy-3-methylglutarate))

3D PDB for HMDB0041199 (Vitexin 6''-(3-hydroxy-3-methylglutarate))

SMILES for HMDB0041199 (Vitexin 6''-(3-hydroxy-3-methylglutarate))

INCHI for HMDB0041199 (Vitexin 6''-(3-hydroxy-3-methylglutarate))

Structure for HMDB0041199 (Vitexin 6''-(3-hydroxy-3-methylglutarate))

3D Structure for HMDB0041199 (Vitexin 6''-(3-hydroxy-3-methylglutarate))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra