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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:44:10 UTC

Update Date

2022-03-07 02:55:21 UTC

HMDB ID

HMDB0037484

Secondary Accession Numbers

HMDB37484

Metabolite Identification

Common Name

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

Description

2',4',6'-Trihydroxydihydrochalcone 4'-glucoside belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside has been detected, but not quantified in, malus (crab apple) and pomes. This could make 2',4',6'-trihydroxydihydrochalcone 4'-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 4'-glucoside.

Structure

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

  Mrv0541 05061309482D          

 30 32  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    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
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    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
    5.0013    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
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    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 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  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 12  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

HMDB0037484
     RDKit          3D
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside
 54 56  0  0  0  0  0  0  0  0999 V2000
    2.6213   -1.0631    2.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -0.4843    1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952   -0.0795    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852   -0.4332    1.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118    0.0246    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559   -0.8529    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0714   -0.4836   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5710    0.7925   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9635    1.7025    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8380    1.2948    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -0.2435    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -0.6375    1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917   -1.2725    2.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -0.4194    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    0.2035   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    0.4632   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    0.1539   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -0.6696   -1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153   -1.2379   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8120   -2.3630   -1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716   -1.8540   -2.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377   -0.1647   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3847   -0.4214   -1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7072    1.2016   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8654    1.4808   -2.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    1.4313   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    1.8170    0.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    0.6131   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    0.3748   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.7892   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066    1.0152    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -0.6292    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547   -1.5247    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    0.1086    2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460   -1.8467    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6158   -1.1262   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4549    1.1553   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3540    2.6991    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386    1.9736    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -1.5623    3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -0.7498    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303   -0.3686    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8446   -1.6515    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -2.8609   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -3.0834   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0395   -2.4225   -3.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4770   -0.1346    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5839    0.2884   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3401    1.9401   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260    1.8466   -2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262    2.2120   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    2.7134    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973    1.1084   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    1.2371   -1.8619 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
 10  5  1  0
 29 11  1  0
 26 17  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
 17 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 30 54  1  0
M  END

  Mrv0541 05061309482D          

 30 32  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    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
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    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
    5.0013    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
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    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 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  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 12  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>
HMDB0037484

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-12-8-14(24)17(15(25)9-12)13(23)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-22,24-28H,6-7,10H2

> <INCHI_KEY>
PDEJQNUGODFPTR-UHFFFAOYSA-N

> <FORMULA>
C21H24O9

> <MOLECULAR_WEIGHT>
420.4099

> <EXACT_MASS>
420.142032366

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.22728553495213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
1.9310377609999994

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.110595710378739

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.831131253945943

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758653

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
103.87079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037484
     RDKit          3D
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside
 54 56  0  0  0  0  0  0  0  0999 V2000
    2.6213   -1.0631    2.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -0.4843    1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952   -0.0795    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852   -0.4332    1.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118    0.0246    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559   -0.8529    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0714   -0.4836   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5710    0.7925   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9635    1.7025    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8380    1.2948    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -0.2435    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -0.6375    1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917   -1.2725    2.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -0.4194    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    0.2035   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    0.4632   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    0.1539   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -0.6696   -1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153   -1.2379   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8120   -2.3630   -1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716   -1.8540   -2.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377   -0.1647   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3847   -0.4214   -1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7072    1.2016   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8654    1.4808   -2.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    1.4313   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    1.8170    0.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    0.6131   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    0.3748   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.7892   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066    1.0152    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -0.6292    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547   -1.5247    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    0.1086    2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460   -1.8467    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6158   -1.1262   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4549    1.1553   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3540    2.6991    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386    1.9736    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -1.5623    3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -0.7498    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303   -0.3686    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8446   -1.6515    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -2.8609   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -3.0834   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0395   -2.4225   -3.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4770   -0.1346    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5839    0.2884   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3401    1.9401   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260    1.8466   -2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262    2.2120   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    2.7134    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973    1.1084   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    1.2371   -1.8619 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
 10  5  1  0
 29 11  1  0
 26 17  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
 17 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 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      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003  11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  13.860   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   29                                                  
CONECT   13    7   17   23                                                  
CONECT   14    8   17   24                                                  
CONECT   15    9   17   25                                                  
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   13                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   12   21                                                       
CONECT   30   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0037484
HETATM    1  O1  UNL     1       2.621  -1.063   2.704  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.626  -0.484   1.561  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.895  -0.080   0.951  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.085  -0.433   1.836  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.312   0.025   1.110  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.956  -0.853   0.236  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.071  -0.484  -0.444  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.571   0.793  -0.258  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.963   1.703   0.602  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.838   1.295   1.273  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.374  -0.243   0.898  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.202  -0.638   1.500  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.192  -1.272   2.749  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.031  -0.419   0.887  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.044   0.204  -0.341  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.205   0.463  -1.025  1.00  0.00           O  
HETATM   17  C14 UNL     1      -3.484   0.154  -0.616  1.00  0.00           C  
HETATM   18  O4  UNL     1      -4.156  -0.670  -1.539  1.00  0.00           O  
HETATM   19  C15 UNL     1      -5.215  -1.238  -0.821  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.812  -2.363  -1.637  1.00  0.00           C  
HETATM   21  O5  UNL     1      -6.272  -1.854  -2.837  1.00  0.00           O  
HETATM   22  C17 UNL     1      -6.238  -0.165  -0.488  1.00  0.00           C  
HETATM   23  O6  UNL     1      -7.385  -0.421  -1.200  1.00  0.00           O  
HETATM   24  C18 UNL     1      -5.707   1.202  -0.882  1.00  0.00           C  
HETATM   25  O7  UNL     1      -5.865   1.481  -2.222  1.00  0.00           O  
HETATM   26  C19 UNL     1      -4.300   1.431  -0.443  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.198   1.817   0.887  1.00  0.00           O  
HETATM   28  C20 UNL     1       0.140   0.613  -0.972  1.00  0.00           C  
HETATM   29  C21 UNL     1       1.329   0.375  -0.326  1.00  0.00           C  
HETATM   30  O9  UNL     1       2.509   0.789  -0.967  1.00  0.00           O  
HETATM   31  H1  UNL     1       3.907   1.015   0.841  1.00  0.00           H  
HETATM   32  H2  UNL     1       4.033  -0.629   0.000  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.155  -1.525   1.996  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.005   0.109   2.802  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.546  -1.847   0.108  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.616  -1.126  -1.139  1.00  0.00           H  
HETATM   37  H7  UNL     1       9.455   1.155  -0.766  1.00  0.00           H  
HETATM   38  H8  UNL     1       8.354   2.699   0.747  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.339   1.974   1.949  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.669  -1.562   3.191  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.931  -0.750   1.405  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.530  -0.369   0.357  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.845  -1.651   0.124  1.00  0.00           H  
HETATM   44  H14 UNL     1      -6.633  -2.861  -1.065  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.969  -3.083  -1.805  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.039  -2.423  -3.614  1.00  0.00           H  
HETATM   47  H17 UNL     1      -6.477  -0.135   0.582  1.00  0.00           H  
HETATM   48  H18 UNL     1      -7.584   0.288  -1.881  1.00  0.00           H  
HETATM   49  H19 UNL     1      -6.340   1.940  -0.324  1.00  0.00           H  
HETATM   50  H20 UNL     1      -5.026   1.847  -2.612  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.826   2.212  -1.102  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.838   2.713   1.014  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.097   1.108  -1.954  1.00  0.00           H  
HETATM   54  H24 UNL     1       2.428   1.237  -1.862  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   29
CONECT   12   13   14
CONECT   13   40
CONECT   14   15   15   41
CONECT   15   16   28
CONECT   16   17
CONECT   17   18   26   42
CONECT   18   19
CONECT   19   20   22   43
CONECT   20   21   44   45
CONECT   21   46
CONECT   22   23   24   47
CONECT   23   48
CONECT   24   25   26   49
CONECT   25   50
CONECT   26   27   51
CONECT   27   52
CONECT   28   29   29   53
CONECT   29   30
CONECT   30   54
END

HMDB0037484
     RDKit          3D
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside
 54 56  0  0  0  0  0  0  0  0999 V2000
    2.6213   -1.0631    2.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -0.4843    1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952   -0.0795    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852   -0.4332    1.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118    0.0246    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559   -0.8529    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0714   -0.4836   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5710    0.7925   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9635    1.7025    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8380    1.2948    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -0.2435    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -0.6375    1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917   -1.2725    2.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -0.4194    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    0.2035   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    0.4632   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    0.1539   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -0.6696   -1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153   -1.2379   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8120   -2.3630   -1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716   -1.8540   -2.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377   -0.1647   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3847   -0.4214   -1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7072    1.2016   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8654    1.4808   -2.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    1.4313   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    1.8170    0.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    0.6131   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    0.3748   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.7892   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066    1.0152    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -0.6292    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547   -1.5247    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    0.1086    2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460   -1.8467    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6158   -1.1262   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4549    1.1553   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3540    2.6991    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386    1.9736    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -1.5623    3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -0.7498    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303   -0.3686    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8446   -1.6515    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -2.8609   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -3.0834   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0395   -2.4225   -3.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4770   -0.1346    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5839    0.2884   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3401    1.9401   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260    1.8466   -2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262    2.2120   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    2.7134    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973    1.1084   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    1.2371   -1.8619 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
 10  5  1  0
 29 11  1  0
 26 17  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
 17 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 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-(2,6-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-phenylpropan-1-one

Traditional Name

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

CAS Registry Number

73519-16-1

SMILES

OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-12-8-14(24)17(15(25)9-12)13(23)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-22,24-28H,6-7,10H2

InChI Key

PDEJQNUGODFPTR-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
2'-hydroxy-dihydrochalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Phenolic glycoside
Alkyl-phenylketone
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Butyrophenone
Phenylketone
Aryl alkyl ketone
Aryl ketone
Benzoyl
Resorcinol
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037484)
Cytoplasm (HMDB: HMDB0037484)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037484)

Source

Exogenous

Exogenous (HMDB: HMDB0037484)

Food

Food (HMDB: HMDB0037484)

Fruit

Pome

Malus (Crab apple) (FooDB: FOOD00343)
Pomes (FooDB: FOOD00856)

Endogenous

Plant

Plant (HMDB: HMDB0037484)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037484)

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	1.1 g/L	ALOGPS
logP	0.56	ALOGPS
logP	1.93	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.83	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	42.23 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]+	197.071	31661259
DarkChem	[M-H]-	193.246	31661259
DeepCCS	[M+H]+	194.616	30932474
DeepCCS	[M-H]-	192.258	30932474
DeepCCS	[M-2H]-	226.181	30932474
DeepCCS	[M+Na]+	201.45	30932474
AllCCS	[M+H]+	200.2	32859911
AllCCS	[M+H-H2O]+	197.7	32859911
AllCCS	[M+NH4]+	202.5	32859911
AllCCS	[M+Na]+	203.2	32859911
AllCCS	[M-H]-	195.9	32859911
AllCCS	[M+Na-2H]-	196.5	32859911
AllCCS	[M+HCOO]-	197.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside	OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O)C(O)C1O	4074.1	Standard polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside	OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O)C(O)C1O	3733.0	Standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside	OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O)C(O)C1O	3813.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O)C(O)C1O	3595.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1C(=O)CCC1=CC=CC=C1	3629.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)OC(CO)C(O)C1O	3573.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C1O	3545.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O)C1O	3564.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3525.6	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1C(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)OC(CO)C(O)C1O[Si](C)(C)C	3498.3	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O)C1O[Si](C)(C)C	3475.8	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	3497.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	3470.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	3483.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TMS,isomer #5	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1C(=O)CCC1=CC=CC=C1	3519.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TMS,isomer #6	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1C(=O)CCC1=CC=CC=C1	3490.8	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1C(=O)CCC1=CC=CC=C1	3515.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1C(=O)CCC1=CC=CC=C1	3589.0	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O[Si](C)(C)C)C1O	3478.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3497.6	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TMS,isomer #10	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1C(=O)CCC1=CC=CC=C1	3497.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1C(=O)CCC1=CC=CC=C1	3460.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TMS,isomer #12	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1C(=O)CCC1=CC=CC=C1	3477.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TMS,isomer #13	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)CCC1=CC=CC=C1	3494.3	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TMS,isomer #14	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3451.3	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3480.7	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3458.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3463.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3468.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3483.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3458.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1C(=O)CCC1=CC=CC=C1	3447.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TMS,isomer #9	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1C(=O)CCC1=CC=CC=C1	3460.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3483.6	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TMS,isomer #10	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)CCC1=CC=CC=C1	3468.6	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)CCC1=CC=CC=C1	3460.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3474.3	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3460.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3460.3	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3489.0	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3451.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3484.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TMS,isomer #8	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)=CC(O)=C1C(=O)CCC1=CC=CC=C1	3420.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TMS,isomer #9	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1C(=O)CCC1=CC=CC=C1	3451.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3482.3	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3504.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3473.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3487.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,5TMS,isomer #5	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)=CC(O[Si](C)(C)C)=C1C(=O)CCC1=CC=CC=C1	3443.8	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3491.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O)C(O)C1O	3817.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1C(=O)CCC1=CC=CC=C1	3872.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)OC(CO)C(O)C1O	3844.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C1O	3809.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O)C1O	3826.7	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	3965.6	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3964.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3943.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3956.6	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3938.8	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3944.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1C(=O)CCC1=CC=CC=C1	3991.3	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1C(=O)CCC1=CC=CC=C1	3967.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)CCC1=CC=CC=C1	3986.6	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=CC=C1	4049.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3953.0	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4135.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=CC=C1	4152.6	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TBDMS,isomer #11	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)=CC(O)=C1C(=O)CCC1=CC=CC=C1	4092.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-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)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=CC=C1	4143.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-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)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=CC=C1	4148.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4074.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4108.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4094.6	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4094.5	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4109.2	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4138.1	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4100.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TBDMS,isomer #8	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)=CC(O)=C1C(=O)CCC1=CC=CC=C1	4079.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,3TBDMS,isomer #9	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)=CC(O)=C1C(=O)CCC1=CC=CC=C1	4086.7	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4284.7	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TBDMS,isomer #10	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)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=CC=C1	4267.8	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TBDMS,isomer #11	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)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=CC=C1	4270.3	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4284.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4278.4	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4263.7	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4296.8	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4257.6	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=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	4284.3	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TBDMS,isomer #8	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[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)CCC1=CC=CC=C1	4210.9	Semi standard non polar	33892256
2',4',6'-Trihydroxydihydrochalcone 4'-glucoside,4TBDMS,isomer #9	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)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=CC=C1	4267.0	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 4'-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 4'-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-00ds-6980018000-e741b6296b1e27b7e836	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 4'-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 4'-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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside 10V, Positive-QTOF	splash10-0ab9-0290500000-fb7a2355a87de2041285	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside 20V, Positive-QTOF	splash10-0a4l-2980000000-63546dd8e43c4e649021	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside 40V, Positive-QTOF	splash10-0k96-2930000000-f06ef322d2543f17bded	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside 10V, Negative-QTOF	splash10-066r-1371900000-771be920798d206313d3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside 20V, Negative-QTOF	splash10-0a4i-1590100000-e0ffbf8f6fa5e7ba0b93	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside 40V, Negative-QTOF	splash10-0aor-3960000000-7bdd17463a5fc9022c34	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside 10V, Positive-QTOF	splash10-05fr-1542900000-7fbadab9c1a1a2a2bb59	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside 20V, Positive-QTOF	splash10-0pb9-2912000000-ffb2ff531ba6bcd45c70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside 40V, Positive-QTOF	splash10-0a4i-7900000000-3c909d9ad08aeacd41c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside 10V, Negative-QTOF	splash10-014i-0320900000-65516727653d282b4df2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside 20V, Negative-QTOF	splash10-0pb9-2790100000-c74eba2bb48857c1dcef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside 40V, Negative-QTOF	splash10-0fb9-1930000000-b3e4ce11389a2830a174	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

FDB016555

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752198

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 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside (HMDB0037484)

MOL for HMDB0037484 (2',4',6'-Trihydroxydihydrochalcone 4'-glucoside)

3D MOL for HMDB0037484 (2',4',6'-Trihydroxydihydrochalcone 4'-glucoside)

3D SDF for HMDB0037484 (2',4',6'-Trihydroxydihydrochalcone 4'-glucoside)

3D-SDF for HMDB0037484 (2',4',6'-Trihydroxydihydrochalcone 4'-glucoside)

PDB for HMDB0037484 (2',4',6'-Trihydroxydihydrochalcone 4'-glucoside)

3D PDB for HMDB0037484 (2',4',6'-Trihydroxydihydrochalcone 4'-glucoside)

SMILES for HMDB0037484 (2',4',6'-Trihydroxydihydrochalcone 4'-glucoside)

INCHI for HMDB0037484 (2',4',6'-Trihydroxydihydrochalcone 4'-glucoside)

Structure for HMDB0037484 (2',4',6'-Trihydroxydihydrochalcone 4'-glucoside)

3D Structure for HMDB0037484 (2',4',6'-Trihydroxydihydrochalcone 4'-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra