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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:47:23 UTC

Update Date

2022-03-07 02:54:15 UTC

HMDB ID

HMDB0034862

Secondary Accession Numbers

HMDB34862

Metabolite Identification

Common Name

4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside

Description

4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside has been detected, but not quantified in, herbs and spices. This could make 4',6'-dihydroxy-2'-methoxyacetophenone 6'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside.

Structure

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

HMDB0034862
     RDKit          3D
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside
 44 45  0  0  0  0  0  0  0  0999 V2000
    6.0148    0.4758    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -0.1575   -0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854    0.2845    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    1.3497    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    1.7895    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    2.8448    2.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    1.1519    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    0.0973    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   -0.5185   -0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -0.2071    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    0.1304   -0.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745    0.5008   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    1.2851   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    0.5371   -2.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -0.7523   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295   -0.5990    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -1.3104    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -0.4108    2.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -1.4430    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -2.5402    0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -0.3343   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -1.4338   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -1.2748   -2.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -2.6069   -0.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882   -0.0697   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    0.4983    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652    1.5230   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    1.8288    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    3.3140    2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    1.5567    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    0.6233    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911    1.1769    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074    1.7361   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    2.1475   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    1.1120   -3.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122   -1.5322   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149    0.2549   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880   -2.3199    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -0.8472    3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -1.5696    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507   -2.4392   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -1.4975   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -0.2998   -2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -2.0546   -3.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21  3  1  0
 19 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
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 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
M  END

  Mrv0541 05061308062D          

 24 25  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    2.1434    2.0625    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22  2  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 23 15  1  0  0  0  0
 24 10  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034862

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C(C)=O)C(OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O9/c1-6(17)11-8(22-2)3-7(18)4-9(11)23-15-14(21)13(20)12(19)10(5-16)24-15/h3-4,10,12-16,18-21H,5H2,1-2H3

> <INCHI_KEY>
YIVAJDUKDDJWPS-UHFFFAOYSA-N

> <FORMULA>
C15H20O9

> <MOLECULAR_WEIGHT>
344.3139

> <EXACT_MASS>
344.110732238

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
32.91040530409675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.5019766676666668

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200005810232497

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.848184921098498

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346304825

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
79.03020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-2-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034862
     RDKit          3D
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside
 44 45  0  0  0  0  0  0  0  0999 V2000
    6.0148    0.4758    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -0.1575   -0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854    0.2845    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    1.3497    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    1.7895    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    2.8448    2.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    1.1519    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    0.0973    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   -0.5185   -0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -0.2071    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    0.1304   -0.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745    0.5008   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    1.2851   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    0.5371   -2.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -0.7523   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295   -0.5990    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -1.3104    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -0.4108    2.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -1.4430    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -2.5402    0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -0.3343   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -1.4338   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -1.2748   -2.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -2.6069   -0.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882   -0.0697   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    0.4983    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652    1.5230   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    1.8288    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    3.3140    2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    1.5567    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    0.6233    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911    1.1769    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074    1.7361   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    2.1475   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    1.1120   -3.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122   -1.5322   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149    0.2549   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880   -2.3199    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -0.8472    3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -1.5696    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507   -2.4392   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -1.4975   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -0.2998   -2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -2.0546   -3.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21  3  1  0
 19 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   22                                                            
CONECT    3    7    8                                                       
CONECT    4    7    9                                                       
CONECT    5   10   16                                                       
CONECT    6    1   11   17                                                  
CONECT    7    3    4   18                                                  
CONECT    8    3   11   22                                                  
CONECT    9    4   11   23                                                  
CONECT   10    5   12   24                                                  
CONECT   11    6    8    9                                                  
CONECT   12   10   13   19                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   23   24                                                  
CONECT   16    5                                                            
CONECT   17    6                                                            
CONECT   18    7                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22    2    8                                                       
CONECT   23    9   15                                                       
CONECT   24   10   15                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0034862
HETATM    1  C1  UNL     1       6.015   0.476   0.263  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.813  -0.157  -0.183  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.585   0.284   0.277  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.518   1.350   1.178  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.293   1.789   1.637  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.201   2.845   2.532  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.133   1.152   1.184  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.197   0.097   0.292  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.049  -0.519  -0.143  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.259  -0.207   0.213  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.004   0.130  -0.936  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.275   0.501  -0.450  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.946   1.285  -1.535  1.00  0.00           C  
HETATM   14  O5  UNL     1      -4.095   0.537  -2.713  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.986  -0.752  -0.071  1.00  0.00           C  
HETATM   16  O6  UNL     1      -5.330  -0.599   0.185  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.300  -1.310   1.172  1.00  0.00           C  
HETATM   18  O7  UNL     1      -3.467  -0.411   2.221  1.00  0.00           O  
HETATM   19  C12 UNL     1      -1.844  -1.443   0.876  1.00  0.00           C  
HETATM   20  O8  UNL     1      -1.532  -2.540   0.079  1.00  0.00           O  
HETATM   21  C13 UNL     1       2.453  -0.334  -0.162  1.00  0.00           C  
HETATM   22  C14 UNL     1       2.538  -1.434  -1.093  1.00  0.00           C  
HETATM   23  C15 UNL     1       2.519  -1.275  -2.567  1.00  0.00           C  
HETATM   24  O9  UNL     1       2.634  -2.607  -0.616  1.00  0.00           O  
HETATM   25  H1  UNL     1       6.888  -0.070  -0.133  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.974   0.498   1.374  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.965   1.523  -0.094  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.428   1.829   1.516  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.008   3.314   2.868  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.220   1.557   1.591  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.360   0.623   0.919  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.091   1.177   0.397  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.907   1.736  -1.215  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.278   2.147  -1.777  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.967   1.112  -3.523  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.812  -1.532  -0.869  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.715   0.255  -0.068  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.688  -2.320   1.425  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.254  -0.847   3.083  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.306  -1.570   1.831  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.551  -2.439  -0.136  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.468  -1.498  -2.907  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.880  -0.300  -2.905  1.00  0.00           H  
HETATM   44  H20 UNL     1       3.186  -2.055  -3.018  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   28
CONECT    5    6    7    7
CONECT    6   29
CONECT    7    8   30
CONECT    8    9   21   21
CONECT    9   10
CONECT   10   11   19   31
CONECT   11   12
CONECT   12   13   15   32
CONECT   13   14   33   34
CONECT   14   35
CONECT   15   16   17   36
CONECT   16   37
CONECT   17   18   19   38
CONECT   18   39
CONECT   19   20   40
CONECT   20   41
CONECT   21   22
CONECT   22   23   24   24
CONECT   23   42   43   44
END

HMDB0034862
     RDKit          3D
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside
 44 45  0  0  0  0  0  0  0  0999 V2000
    6.0148    0.4758    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -0.1575   -0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854    0.2845    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    1.3497    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    1.7895    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    2.8448    2.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    1.1519    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    0.0973    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   -0.5185   -0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -0.2071    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    0.1304   -0.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745    0.5008   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    1.2851   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    0.5371   -2.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -0.7523   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295   -0.5990    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -1.3104    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -0.4108    2.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -1.4430    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -2.5402    0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -0.3343   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -1.4338   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -1.2748   -2.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -2.6069   -0.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882   -0.0697   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    0.4983    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652    1.5230   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    1.8288    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    3.3140    2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    1.5567    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    0.6233    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911    1.1769    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074    1.7361   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    2.1475   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    1.1120   -3.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122   -1.5322   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149    0.2549   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880   -2.3199    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -0.8472    3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -1.5696    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507   -2.4392   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -1.4975   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -0.2998   -2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -2.0546   -3.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21  3  1  0
 19 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀O₉

Average Molecular Weight

344.3139

Monoisotopic Molecular Weight

344.110732238

IUPAC Name

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

Traditional Name

1-(4-hydroxy-2-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone

CAS Registry Number

241814-62-0

SMILES

COC1=C(C(C)=O)C(OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1

InChI Identifier

InChI=1S/C15H20O9/c1-6(17)11-8(22-2)3-7(18)4-9(11)23-15-14(21)13(20)12(19)10(5-16)24-15/h3-4,10,12-16,18-21H,5H2,1-2H3

InChI Key

YIVAJDUKDDJWPS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Alkyl-phenylketone
Hexose monosaccharide
O-glycosyl compound
Methoxyphenol
Acetophenone
Phenylketone
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034862)
Cytoplasm (HMDB: HMDB0034862)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034862)

Source

Exogenous

Exogenous (HMDB: HMDB0034862)

Food

Food (HMDB: HMDB0034862)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0034862)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034862)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	158 - 160 °C	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	11.1 g/L	ALOGPS
logP	-0.86	ALOGPS
logP	-1.5	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	7.85	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.03 m³·mol⁻¹	ChemAxon
Polarizability	32.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	180.411	31661259
DarkChem	[M-H]-	180.026	31661259
DeepCCS	[M+H]+	183.582	30932474
DeepCCS	[M-H]-	181.037	30932474
DeepCCS	[M-2H]-	215.612	30932474
DeepCCS	[M+Na]+	191.901	30932474
AllCCS	[M+H]+	179.5	32859911
AllCCS	[M+H-H2O]+	176.5	32859911
AllCCS	[M+NH4]+	182.2	32859911
AllCCS	[M+Na]+	183.0	32859911
AllCCS	[M-H]-	176.6	32859911
AllCCS	[M+Na-2H]-	176.8	32859911
AllCCS	[M+HCOO]-	177.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside	COC1=C(C(C)=O)C(OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1	3678.4	Standard polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside	COC1=C(C(C)=O)C(OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1	2899.4	Standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside	COC1=C(C(C)=O)C(OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1	3119.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,1TMS,isomer #1	COC1=CC(O)=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1C(C)=O	2921.4	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,1TMS,isomer #2	COC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1C(C)=O	2908.3	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,1TMS,isomer #3	COC1=CC(O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1C(C)=O	2896.5	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,1TMS,isomer #4	COC1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1C(C)=O	2924.6	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,1TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=CC(OC2OC(CO)C(O)C(O)C2O)=C1C(C)=O	2939.4	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1C(C)=O	2840.1	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1C(C)=O	2842.4	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TMS,isomer #2	COC1=CC(O)=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1C(C)=O	2858.6	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TMS,isomer #3	COC1=CC(O)=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1C(C)=O	2849.1	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TMS,isomer #4	COC1=CC(O)=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1C(C)=O	2866.0	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1C(C)=O	2839.9	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TMS,isomer #6	COC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1C(C)=O	2857.2	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TMS,isomer #7	COC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1C(C)=O	2855.6	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1C(C)=O	2847.2	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TMS,isomer #9	COC1=CC(O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C(C)=O	2870.8	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1C(C)=O	2796.2	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C(C)=O	2822.1	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1C(C)=O	2791.4	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1C(C)=O	2797.0	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TMS,isomer #4	COC1=CC(O)=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1C(C)=O	2850.1	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TMS,isomer #5	COC1=CC(O)=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1C(C)=O	2880.1	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TMS,isomer #6	COC1=CC(O)=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C(C)=O	2853.3	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1C(C)=O	2820.8	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1C(C)=O	2828.3	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TMS,isomer #9	COC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C(C)=O	2870.7	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,4TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1C(C)=O	2813.0	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,4TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1C(C)=O	2835.1	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,4TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C(C)=O	2807.8	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,4TMS,isomer #4	COC1=CC(O)=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C(C)=O	2907.5	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,4TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C(C)=O	2822.6	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,5TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C(C)=O	2868.4	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,1TBDMS,isomer #1	COC1=CC(O)=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1C(C)=O	3159.2	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,1TBDMS,isomer #2	COC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1C(C)=O	3172.6	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,1TBDMS,isomer #3	COC1=CC(O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C(C)=O	3162.7	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,1TBDMS,isomer #4	COC1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3181.9	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,1TBDMS,isomer #5	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OC2OC(CO)C(O)C(O)C2O)=C1C(C)=O	3196.1	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1C(C)=O	3345.7	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TBDMS,isomer #10	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3369.2	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TBDMS,isomer #2	COC1=CC(O)=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1C(C)=O	3316.9	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TBDMS,isomer #3	COC1=CC(O)=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C(C)=O	3314.8	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TBDMS,isomer #4	COC1=CC(O)=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3324.8	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TBDMS,isomer #5	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1C(C)=O	3381.2	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TBDMS,isomer #6	COC1=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(C)=O	3322.7	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TBDMS,isomer #7	COC1=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(C)=O	3325.9	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TBDMS,isomer #8	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C(C)=O	3387.3	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,2TBDMS,isomer #9	COC1=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(C)=O	3333.8	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1C(C)=O	3522.1	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TBDMS,isomer #10	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3558.4	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C(C)=O	3545.8	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3520.3	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TBDMS,isomer #4	COC1=CC(O)=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C(C)=O	3496.9	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TBDMS,isomer #5	COC1=CC(O)=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3531.5	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TBDMS,isomer #6	COC1=CC(O)=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3498.0	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TBDMS,isomer #7	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C(C)=O	3546.7	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TBDMS,isomer #8	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3547.2	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TBDMS,isomer #9	COC1=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(C)=O	3480.1	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,4TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C(C)=O	3718.4	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,4TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3753.2	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,4TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3714.6	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,4TBDMS,isomer #4	COC1=CC(O)=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)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(C)=O	3697.8	Semi standard non polar	33892256
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,4TBDMS,isomer #5	COC1=CC(O[Si](C)(C)C(C)(C)C)=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(C)=O	3711.3	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 - 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0729-9345000000-f91635659ef1cbcb7b57	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-014i-1152029000-f5b7593f73a37a9f74dc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside GC-MS (TBDMS_4_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside GC-MS (TBDMS_4_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside GC-MS ("4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside,3TBDMS,#3" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside 10V, Positive-QTOF	splash10-001j-0908000000-1c478c075e55c5f4b48e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside 20V, Positive-QTOF	splash10-001i-0900000000-47b46c5ab0402208d891	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside 40V, Positive-QTOF	splash10-0159-2900000000-5f547f29fc5ceb7a532e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside 10V, Negative-QTOF	splash10-000x-1619000000-113538b6fd5ffbad66c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside 20V, Negative-QTOF	splash10-001i-1923000000-be32d0e39c3b2c14f8d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside 40V, Negative-QTOF	splash10-001j-3900000000-b34f0a2fa597498843f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside 10V, Negative-QTOF	splash10-0006-0209000000-1998e817b0f99e85b427	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside 20V, Negative-QTOF	splash10-06sr-2911000000-b95f6e36d90602967830	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside 40V, Negative-QTOF	splash10-0zgr-4921000000-55417c9e3fca6addaa69	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside 10V, Positive-QTOF	splash10-001j-0905000000-b3d0bb8ba41a3a362eb0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside 20V, Positive-QTOF	splash10-00lr-0901000000-94105b0b5da2ad69df5d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside 40V, Positive-QTOF	splash10-00ls-4900000000-f768860e524180a85c3b	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB013432

KNApSAcK ID

Not Available

Chemspider ID

74886410

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751630

PDB ID

Not Available

ChEBI ID

140767

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 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside (HMDB0034862)

MOL for HMDB0034862 (4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside)

3D MOL for HMDB0034862 (4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside)

3D SDF for HMDB0034862 (4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside)

3D-SDF for HMDB0034862 (4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside)

PDB for HMDB0034862 (4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside)

3D PDB for HMDB0034862 (4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside)

SMILES for HMDB0034862 (4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside)

INCHI for HMDB0034862 (4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside)

Structure for HMDB0034862 (4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside)

3D Structure for HMDB0034862 (4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra