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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:44:06 UTC

Update Date

2022-03-07 02:55:21 UTC

HMDB ID

HMDB0037483

Secondary Accession Numbers

HMDB37483

Metabolite Identification

Common Name

2',4',6'-Trihydroxydihydrochalcone 2'-glucoside

Description

2',4',6'-Trihydroxydihydrochalcone 2'-glucoside belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside has been detected, but not quantified in, malus (crab apple) and pomes. This could make 2',4',6'-trihydroxydihydrochalcone 2'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside.

Structure

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


  Mrv0541 05061309482D          

 30 32  0  0  0  0            999 V2000
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  2  0  0  0  0
 25 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 15  1  0  0  0  0
 29 21  1  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
M  END

HMDB0037483
     RDKit          3D
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside
 54 56  0  0  0  0  0  0  0  0999 V2000
   -0.8970    0.9274    0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    0.1155   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    0.3524   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844    0.3187    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    0.5453    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395    1.8453    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5770    2.1311    1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4989    1.1159    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0587   -0.1756    1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460   -0.4459    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -0.8594   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -1.7917   -2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -1.8343   -2.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -2.7136   -2.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.7424   -2.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033   -3.6625   -3.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -1.8051   -1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875   -0.9039   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    0.0332   -0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.1984   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -0.3207    1.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131   -0.4576    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -1.3687    2.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510   -1.4133    2.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236    0.8986    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208    0.7981    1.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    1.9271    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    3.1498    1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    1.6539   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    2.3950    0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    1.4522   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -0.1753   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -0.6368    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    1.1318    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    2.6975    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9043    3.1531    1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5549    1.3335    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7924   -0.9630    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952   -1.4630    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533   -2.5157   -2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -3.4279   -3.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -3.4803   -4.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -1.8410   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070   -0.3668   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369   -0.9001    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533   -2.4136    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187   -1.0291    3.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072   -1.5396    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102    1.2337    2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    0.9635    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757    2.0733   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    3.9309    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    1.9503   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    2.9214   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 10  5  1  0
 18 11  1  0
 29 20  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
M  END


  Mrv0541 05061309482D          

 30 32  0  0  0  0            999 V2000
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  2  0  0  0  0
 25 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 15  1  0  0  0  0
 29 21  1  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037483

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-15-9-12(23)8-14(25)17(15)13(24)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-23,25-28H,6-7,10H2

> <INCHI_KEY>
NLGUKXQDDTZCDG-UHFFFAOYSA-N

> <FORMULA>
C21H24O9

> <MOLECULAR_WEIGHT>
420.4099

> <EXACT_MASS>
420.142032366

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.478450631673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-phenylpropan-1-one

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
1.2810377609999997

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.810567193612046

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.901946856222262

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346304827

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
103.87079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-phenylpropan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037483
     RDKit          3D
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside
 54 56  0  0  0  0  0  0  0  0999 V2000
   -0.8970    0.9274    0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    0.1155   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    0.3524   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844    0.3187    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    0.5453    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395    1.8453    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5770    2.1311    1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4989    1.1159    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0587   -0.1756    1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460   -0.4459    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -0.8594   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -1.7917   -2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -1.8343   -2.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -2.7136   -2.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.7424   -2.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033   -3.6625   -3.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -1.8051   -1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875   -0.9039   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    0.0332   -0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.1984   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -0.3207    1.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131   -0.4576    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -1.3687    2.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510   -1.4133    2.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236    0.8986    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208    0.7981    1.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    1.9271    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    3.1498    1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    1.6539   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    2.3950    0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    1.4522   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -0.1753   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -0.6368    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    1.1318    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    2.6975    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9043    3.1531    1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5549    1.3335    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7924   -0.9630    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952   -1.4630    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533   -2.5157   -2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -3.4279   -3.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -3.4803   -4.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -1.8410   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070   -0.3668   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369   -0.9001    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533   -2.4136    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187   -1.0291    3.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072   -1.5396    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102    1.2337    2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    0.9635    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757    2.0733   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    3.9309    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    1.9503   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    2.9214   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 10  5  1  0
 18 11  1  0
 29 20  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  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       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  25.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  20.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  20.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  24.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  25.410   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  24.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  22.330   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  24.640   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.668  20.790   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  18.480   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  26.950   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  25.410   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.001  22.330   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334  20.790   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  23.100   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6    7   11                                                       
CONECT    7    6   13                                                       
CONECT    8   12   14                                                       
CONECT    9   12   15                                                       
CONECT   10   16   22                                                       
CONECT   11    4    5    6                                                  
CONECT   12    8    9   23                                                  
CONECT   13    7   17   24                                                  
CONECT   14    8   17   25                                                  
CONECT   15    9   17   29                                                  
CONECT   16   10   18   30                                                  
CONECT   17   13   14   15                                                  
CONECT   18   16   19   26                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   29   30                                                  
CONECT   22   10                                                            
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   15   21                                                       
CONECT   30   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0037483
HETATM    1  O1  UNL     1      -0.897   0.927   0.254  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.559   0.115  -0.501  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.998   0.352  -0.445  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.384   0.319   1.023  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.805   0.545   1.285  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.240   1.845   1.518  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.577   2.131   1.789  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.499   1.116   1.829  1.00  0.00           C  
HETATM    9  C8  UNL     1      -7.059  -0.176   1.596  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.746  -0.446   1.331  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.822  -0.859  -1.251  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.382  -1.792  -2.090  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.748  -1.834  -2.261  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.623  -2.714  -2.790  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.743  -2.742  -2.678  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.503  -3.663  -3.374  1.00  0.00           O  
HETATM   17  C14 UNL     1       1.337  -1.805  -1.832  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.587  -0.904  -1.148  1.00  0.00           C  
HETATM   19  O4  UNL     1       1.128   0.033  -0.306  1.00  0.00           O  
HETATM   20  C16 UNL     1       2.465   0.198  -0.061  1.00  0.00           C  
HETATM   21  O5  UNL     1       2.832  -0.321   1.215  1.00  0.00           O  
HETATM   22  C17 UNL     1       4.213  -0.458   1.160  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.757  -1.369   2.227  1.00  0.00           C  
HETATM   24  O6  UNL     1       6.151  -1.413   2.052  1.00  0.00           O  
HETATM   25  C19 UNL     1       4.824   0.899   1.261  1.00  0.00           C  
HETATM   26  O7  UNL     1       6.221   0.798   1.048  1.00  0.00           O  
HETATM   27  C20 UNL     1       4.240   1.927   0.342  1.00  0.00           C  
HETATM   28  O8  UNL     1       4.217   3.150   1.031  1.00  0.00           O  
HETATM   29  C21 UNL     1       2.857   1.654  -0.148  1.00  0.00           C  
HETATM   30  O9  UNL     1       1.891   2.395   0.540  1.00  0.00           O  
HETATM   31  H1  UNL     1      -3.136   1.452  -0.722  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.651  -0.175  -1.112  1.00  0.00           H  
HETATM   33  H3  UNL     1      -3.013  -0.637   1.460  1.00  0.00           H  
HETATM   34  H4  UNL     1      -2.806   1.132   1.524  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.570   2.698   1.504  1.00  0.00           H  
HETATM   36  H6  UNL     1      -6.904   3.153   1.972  1.00  0.00           H  
HETATM   37  H7  UNL     1      -8.555   1.334   2.039  1.00  0.00           H  
HETATM   38  H8  UNL     1      -7.792  -0.963   1.631  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.395  -1.463   1.146  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.153  -2.516  -2.874  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.117  -3.428  -3.434  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.868  -3.480  -4.296  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.421  -1.841  -1.751  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.107  -0.367  -0.755  1.00  0.00           H  
HETATM   45  H15 UNL     1       4.437  -0.900   0.167  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.353  -2.414   2.091  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.519  -1.029   3.234  1.00  0.00           H  
HETATM   48  H18 UNL     1       6.407  -1.540   1.113  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.710   1.234   2.314  1.00  0.00           H  
HETATM   50  H20 UNL     1       6.464   0.963   0.113  1.00  0.00           H  
HETATM   51  H21 UNL     1       4.976   2.073  -0.494  1.00  0.00           H  
HETATM   52  H22 UNL     1       4.099   3.931   0.438  1.00  0.00           H  
HETATM   53  H23 UNL     1       2.794   1.950  -1.214  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.311   2.921  -0.083  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6    6   10
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9   37
CONECT    9   10   10   38
CONECT   10   39
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   40
CONECT   14   15   15   41
CONECT   15   16   17
CONECT   16   42
CONECT   17   18   18   43
CONECT   18   19
CONECT   19   20
CONECT   20   21   29   44
CONECT   21   22
CONECT   22   23   25   45
CONECT   23   24   46   47
CONECT   24   48
CONECT   25   26   27   49
CONECT   26   50
CONECT   27   28   29   51
CONECT   28   52
CONECT   29   30   53
CONECT   30   54
END

HMDB0037483
     RDKit          3D
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside
 54 56  0  0  0  0  0  0  0  0999 V2000
   -0.8970    0.9274    0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    0.1155   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    0.3524   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844    0.3187    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    0.5453    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395    1.8453    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5770    2.1311    1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4989    1.1159    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0587   -0.1756    1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460   -0.4459    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -0.8594   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -1.7917   -2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -1.8343   -2.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -2.7136   -2.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.7424   -2.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033   -3.6625   -3.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -1.8051   -1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875   -0.9039   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    0.0332   -0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.1984   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -0.3207    1.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131   -0.4576    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -1.3687    2.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510   -1.4133    2.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236    0.8986    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208    0.7981    1.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    1.9271    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    3.1498    1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    1.6539   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    2.3950    0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    1.4522   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -0.1753   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -0.6368    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    1.1318    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    2.6975    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9043    3.1531    1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5549    1.3335    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7924   -0.9630    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952   -1.4630    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533   -2.5157   -2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -3.4279   -3.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -3.4803   -4.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -1.8410   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070   -0.3668   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369   -0.9001    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533   -2.4136    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187   -1.0291    3.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072   -1.5396    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102    1.2337    2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    0.9635    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757    2.0733   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    3.9309    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    1.9503   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    2.9214   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 10  5  1  0
 18 11  1  0
 29 20  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₉

Average Molecular Weight

420.4099

Monoisotopic Molecular Weight

420.142032366

IUPAC Name

1-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-phenylpropan-1-one

Traditional Name

1-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-phenylpropan-1-one

CAS Registry Number

31018-48-1

SMILES

OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-15-9-12(23)8-14(25)17(15)13(24)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-23,25-28H,6-7,10H2

InChI Key

NLGUKXQDDTZCDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

3-prenylated chalcones

Alternative Parents

Substituents

3-prenylated chalcone
2'-hydroxychalcone
Cinnamylphenol
Hydroxycinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Phenol ether
Resorcinol
Styrene
Aryl ketone
Anisole
Methoxybenzene
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Acryloyl-group
Vinylogous acid
Enone
Alpha,beta-unsaturated ketone
Ketone
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ether (CHEBI:66331 )
polyphenol (CHEBI:66331 )
chalcones (CHEBI:66331 )
chalcones (C16417 )
Chalcones and dihydrochalcones (C16417 )
Chalcones and dihydrochalcones (LMPK12120294 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.59 g/L	ALOGPS
logP	0.5	ALOGPS
logP	1.28	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.87 m³·mol⁻¹	ChemAxon
Polarizability	41.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	196.633	31661259
DarkChem	[M-H]-	194.537	31661259
DeepCCS	[M+H]+	188.623	30932474
DeepCCS	[M-H]-	186.265	30932474
DeepCCS	[M-2H]-	220.306	30932474
DeepCCS	[M+Na]+	195.525	30932474
AllCCS	[M+H]+	200.1	32859911
AllCCS	[M+H-H2O]+	197.6	32859911
AllCCS	[M+NH4]+	202.4	32859911
AllCCS	[M+Na]+	203.1	32859911
AllCCS	[M-H]-	196.1	32859911
AllCCS	[M+Na-2H]-	196.7	32859911
AllCCS	[M+HCOO]-	197.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside	OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O	4114.8	Standard polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside	OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O	3752.0	Standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside	OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O	3890.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O	3641.8	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1	3630.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1C(=O)CCC1=CC=CC=C1	3672.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)OC(CO)C(O)C1O	3622.8	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C1O	3580.7	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C1O	3613.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O	3516.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1C(=O)CCC1=CC=CC=C1	3563.0	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1C(=O)CCC1=CC=CC=C1	3524.3	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1C(=O)CCC1=CC=CC=C1	3565.6	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3519.0	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)OC(CO)C(O)C1O[Si](C)(C)C	3538.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C1O[Si](C)(C)C	3513.7	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O	3557.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O	3537.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O	3490.6	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C	3525.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TMS,isomer #6	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)=C1	3574.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	3505.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	3466.8	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	3508.7	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O	3490.0	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3481.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)=C1	3485.3	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #12	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)=C1	3453.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #13	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)=C1	3484.3	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3427.0	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3444.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3438.0	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1C(=O)CCC1=CC=CC=C1	3494.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1C(=O)CCC1=CC=CC=C1	3510.7	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C(=O)CCC1=CC=CC=C1	3510.6	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O	3465.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3502.0	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O	3433.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C	3454.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O	3519.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O	3476.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C	3502.7	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3499.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3521.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O	3468.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3535.8	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)=C1	3426.8	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TMS,isomer #12	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)=C1	3453.6	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TMS,isomer #13	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)=C1	3434.6	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3400.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C(=O)CCC1=CC=CC=C1	3482.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O	3445.0	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C	3459.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3436.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3472.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3429.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3502.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3532.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3489.8	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3448.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3475.0	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3443.0	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3464.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3529.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,5TMS,isomer #6	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)=C1	3419.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3463.8	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O	3852.7	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1	3857.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1C(=O)CCC1=CC=CC=C1	3898.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)OC(CO)C(O)C1O	3869.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C1O	3832.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C1O	3863.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O	3959.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1C(=O)CCC1=CC=CC=C1	4005.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C(=O)CCC1=CC=CC=C1	3968.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=CC=C1	4006.3	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3961.6	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3969.8	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3939.8	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O	3992.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3969.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3933.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3954.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4028.8	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3976.3	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3942.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3965.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O	4116.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4060.8	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4131.3	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4121.3	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4121.0	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4055.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4068.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4073.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C(=O)CCC1=CC=CC=C1	4063.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=CC=C1	4082.3	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=CC=C1	4086.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4088.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4045.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4074.0	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4084.6	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4113.0	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4082.6	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4100.7	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4080.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4113.6	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4269.7	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4246.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4247.3	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4251.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4254.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4194.7	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=CC=C1	4198.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4265.8	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4263.3	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4247.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4280.0	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4237.0	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4242.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4277.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 2'-glucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4226.4	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 - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-6915200000-ffdabe560676a5ea9c6a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-00di-5660019000-c3c1534c7ce73ff70632	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 6V, Positive-QTOF	splash10-0a4i-0090000000-d9abf5cecf64cc334385	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 6V, Positive-QTOF	splash10-0udi-1900000000-368dc32fe311a00031cc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 6V, Positive-QTOF	splash10-0udi-0900000000-4917b5ee4aaae47d570e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 6V, Positive-QTOF	splash10-0a4i-0690000000-c7cb407ccf2364b135d7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 6V, Positive-QTOF	splash10-0pb9-0690000000-8ce4104256857c65209b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 6V, Positive-QTOF	splash10-0a4i-0090000000-a3358a04ff275ff6b9f2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 6V, Positive-QTOF	splash10-0udi-0900000000-f100d3ffce21e552140b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 6V, Positive-QTOF	splash10-0a4i-0090000000-6ed2247ca91e068982dd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 6V, Negative-QTOF	splash10-0pb9-0590000000-a1dd8ca1e0f54b048a7a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 6V, Positive-QTOF	splash10-0udr-1900000000-fc874600e3f5b3077b38	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 6V, Positive-QTOF	splash10-0udi-0900000000-40a397306158acf1879d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 6V, Positive-QTOF	splash10-0udr-1900000000-12e2bc995488c31a3319	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 10V, Positive-QTOF	splash10-0pi0-0290600000-1bd02344150826a04fb2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 20V, Positive-QTOF	splash10-0a4l-2890000000-c135e54bbac683946696	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 40V, Positive-QTOF	splash10-0k96-3930000000-03ef401065c47780d7c1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 10V, Negative-QTOF	splash10-066r-1371900000-4ae09f08162fd9556108	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 20V, Negative-QTOF	splash10-0a4i-1590100000-d52b66bd78efe15cd8ac	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 40V, Negative-QTOF	splash10-0ap0-3960000000-db4f88457849ee2bf559	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 10V, Negative-QTOF	splash10-014i-0121900000-b17a2824a0e6964b5551	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 20V, Negative-QTOF	splash10-0pdi-1970000000-16a18f6d9a421dc3bf55	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 40V, Negative-QTOF	splash10-0fb9-4910000000-f0bc4aeeb57e2175c6e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 10V, Positive-QTOF	splash10-05fr-1451900000-ab800a7345a779c79200	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 20V, Positive-QTOF	splash10-0a4i-3920100000-37c02f5cf18931cc69f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside 40V, Positive-QTOF	splash10-0a4i-8931000000-427d18d545554366ff88	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016554

KNApSAcK ID

Not Available

Chemspider ID

4256839

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5080434

PDB ID

Not Available

ChEBI ID

172661

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 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside (HMDB0037483)

MOL for HMDB0037483 (2',4',6'-Trihydroxydihydrochalcone 2'-glucoside)

3D MOL for HMDB0037483 (2',4',6'-Trihydroxydihydrochalcone 2'-glucoside)

3D SDF for HMDB0037483 (2',4',6'-Trihydroxydihydrochalcone 2'-glucoside)

3D-SDF for HMDB0037483 (2',4',6'-Trihydroxydihydrochalcone 2'-glucoside)

PDB for HMDB0037483 (2',4',6'-Trihydroxydihydrochalcone 2'-glucoside)

3D PDB for HMDB0037483 (2',4',6'-Trihydroxydihydrochalcone 2'-glucoside)

SMILES for HMDB0037483 (2',4',6'-Trihydroxydihydrochalcone 2'-glucoside)

INCHI for HMDB0037483 (2',4',6'-Trihydroxydihydrochalcone 2'-glucoside)

Structure for HMDB0037483 (2',4',6'-Trihydroxydihydrochalcone 2'-glucoside)

3D Structure for HMDB0037483 (2',4',6'-Trihydroxydihydrochalcone 2'-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra