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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:47:26 UTC

Update Date

2022-03-07 02:54:15 UTC

HMDB ID

HMDB0034863

Secondary Accession Numbers

HMDB34863

Metabolite Identification

Common Name

4-(4-Hydroxyphenyl)-2-butanone glucoside

Description

4-(4-Hydroxyphenyl)-2-butanone 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-(4-Hydroxyphenyl)-2-butanone glucoside has been detected, but not quantified in, fruits and green vegetables. This could make 4-(4-hydroxyphenyl)-2-butanone glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-(4-Hydroxyphenyl)-2-butanone glucoside.

Structure

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

HMDB0034863
     RDKit          3D
4-(4-Hydroxyphenyl)-2-butanone glucoside
 45 46  0  0  0  0  0  0  0  0999 V2000
    7.2166   -0.9066    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696   -0.3551   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254    0.2009   -1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -0.4908   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107    0.9262   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358    0.7273   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747    0.7571    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    0.5623    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    0.3481   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    0.1512   -0.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    0.1059    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279    1.1249    0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849    0.6344    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    1.7642    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    2.5832   -0.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228   -0.2051   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9595   -0.5178   -0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -1.4237   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -1.5774   -1.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -1.2770    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -2.2185    0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2942    0.5144   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8229    0.9306    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    0.5911    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416    0.3016    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838    0.0152    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704    2.4006    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1219    1.3346    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5251    3.5079    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675    0.3922   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325   -1.4195   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555   -2.3561   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   -1.2937   -2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   -1.5708    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -2.8708    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916    0.1488   -2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    0.5076   -2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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M  END


  Mrv0541 05061308062D          

 23 24  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    1.4289    0.0000    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
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
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 18  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0034863

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O7/c1-9(18)2-3-10-4-6-11(7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,12-17,19-21H,2-3,8H2,1H3

> <INCHI_KEY>
IDONYWHRKBUDOR-UHFFFAOYSA-N

> <FORMULA>
C16H22O7

> <MOLECULAR_WEIGHT>
326.3417

> <EXACT_MASS>
326.136553058

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
33.48503516947313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.18644512199999988

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196091296662985

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200141757202342

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686494

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
79.643

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034863
     RDKit          3D
4-(4-Hydroxyphenyl)-2-butanone glucoside
 45 46  0  0  0  0  0  0  0  0999 V2000
    7.2166   -0.9066    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696   -0.3551   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254    0.2009   -1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -0.4908   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107    0.9262   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358    0.7273   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747    0.7571    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    0.5623    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    0.3481   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    0.1512   -0.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    0.1059    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279    1.1249    0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849    0.6344    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    1.7642    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    2.5832   -0.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228   -0.2051   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9595   -0.5178   -0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -1.4237   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -1.5774   -1.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -1.2770    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -2.2185    0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    0.3199   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942    0.5144   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499   -1.9953    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946   -0.4476    1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040   -0.7746    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   -1.1259   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919   -0.9503    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220    1.5628    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    1.3633   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5416    0.3016    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838    0.0152    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704    2.4006    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1219    1.3346    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5251    3.5079    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675    0.3922   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325   -1.4195   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555   -2.3561   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   -1.2937   -2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   -1.5708    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -2.8708    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916    0.1488   -2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    0.5076   -2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  2  0
 23  6  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
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  5 30  1  0
  7 31  1  0
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 11 33  1  0
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 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    9                                                       
CONECT    3    2   10                                                       
CONECT    4    6   10                                                       
CONECT    5    7   10                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8   12   17                                                       
CONECT    9    1    2   18                                                  
CONECT   10    3    4    5                                                  
CONECT   11    6    7   22                                                  
CONECT   12    8   13   23                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   22   23                                                  
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   11   16                                                       
CONECT   23   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0034863
HETATM    1  C1  UNL     1       7.217  -0.907   0.919  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.470  -0.355  -0.241  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.025   0.201  -1.167  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.993  -0.491  -0.259  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.411   0.926  -0.431  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.936   0.727  -0.448  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.275   0.757   0.761  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.908   0.562   0.760  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.255   0.348  -0.429  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.091   0.151  -0.455  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.002   0.106   0.592  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.928   1.125   0.390  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.185   0.634   0.727  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.159   1.764   0.986  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.322   2.583  -0.130  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.623  -0.205  -0.484  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.959  -0.518  -0.448  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.717  -1.424  -0.439  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.045  -1.577  -1.676  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.625  -1.277   0.593  1.00  0.00           C  
HETATM   21  O7  UNL     1      -1.636  -2.218   0.216  1.00  0.00           O  
HETATM   22  C15 UNL     1       0.931   0.320  -1.652  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.294   0.514  -1.642  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.950  -1.995   0.991  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.895  -0.448   1.880  1.00  0.00           H  
HETATM   26  H3  UNL     1       8.304  -0.775   0.740  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.678  -1.126  -1.137  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.592  -0.950   0.648  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.722   1.563   0.417  1.00  0.00           H  
HETATM   30  H7  UNL     1       4.680   1.363  -1.409  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.823   0.931   1.697  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.441   0.591   1.732  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.542   0.302   1.601  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.184   0.015   1.640  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.670   2.401   1.781  1.00  0.00           H  
HETATM   36  H13 UNL     1      -6.122   1.335   1.316  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.525   3.508   0.187  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.367   0.392  -1.365  1.00  0.00           H  
HETATM   39  H16 UNL     1      -6.032  -1.420  -0.006  1.00  0.00           H  
HETATM   40  H17 UNL     1      -4.256  -2.356  -0.222  1.00  0.00           H  
HETATM   41  H18 UNL     1      -3.644  -1.294  -2.426  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.958  -1.571   1.598  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.497  -2.871   0.922  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.392   0.149  -2.570  1.00  0.00           H  
HETATM   45  H22 UNL     1       2.900   0.508  -2.563  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3    4
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7    7   23
CONECT    7    8   31
CONECT    8    9    9   32
CONECT    9   10   22
CONECT   10   11
CONECT   11   12   20   33
CONECT   12   13
CONECT   13   14   16   34
CONECT   14   15   35   36
CONECT   15   37
CONECT   16   17   18   38
CONECT   17   39
CONECT   18   19   20   40
CONECT   19   41
CONECT   20   21   42
CONECT   21   43
CONECT   22   23   23   44
CONECT   23   45
END

HMDB0034863
     RDKit          3D
4-(4-Hydroxyphenyl)-2-butanone glucoside
 45 46  0  0  0  0  0  0  0  0999 V2000
    7.2166   -0.9066    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696   -0.3551   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254    0.2009   -1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -0.4908   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107    0.9262   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358    0.7273   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747    0.7571    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    0.5623    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    0.3481   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    0.1512   -0.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    0.1059    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279    1.1249    0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849    0.6344    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    1.7642    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    2.5832   -0.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228   -0.2051   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9595   -0.5178   -0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -1.4237   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -1.5774   -1.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -1.2770    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -2.2185    0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    0.3199   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942    0.5144   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499   -1.9953    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946   -0.4476    1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040   -0.7746    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   -1.1259   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919   -0.9503    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220    1.5628    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    1.3633   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229    0.9306    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    0.5911    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416    0.3016    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838    0.0152    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704    2.4006    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1219    1.3346    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5251    3.5079    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675    0.3922   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325   -1.4195   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555   -2.3561   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   -1.2937   -2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   -1.5708    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -2.8708    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916    0.1488   -2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    0.5076   -2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  2  0
 23  6  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂O₇

Average Molecular Weight

326.3417

Monoisotopic Molecular Weight

326.136553058

IUPAC Name

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

Traditional Name

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

CAS Registry Number

38963-94-9

SMILES

CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C16H22O7/c1-9(18)2-3-10-4-6-11(7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,12-17,19-21H,2-3,8H2,1H3

InChI Key

IDONYWHRKBUDOR-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
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Phenol ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Ketone
Organoheterocyclic compound
Polyol
Acetal
Oxacycle
Primary alcohol
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034863)
Cytoplasm (HMDB: HMDB0034863)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034863)

Source

Exogenous

Food

Food (HMDB: HMDB0034863)

Fruit

Fruits (FooDB: FOOD00871)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0034863)

Not Available

Nutrient (HMDB: HMDB0034863)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	110 - 112 °C	Not Available
Boiling Point	553.76 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	24160 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-1.031 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.66 g/L	ALOGPS
logP	-0.57	ALOGPS
logP	-0.19	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.64 m³·mol⁻¹	ChemAxon
Polarizability	33.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	177.867	31661259
DarkChem	[M-H]-	174.737	31661259
DeepCCS	[M+H]+	175.769	30932474
DeepCCS	[M-H]-	173.411	30932474
DeepCCS	[M-2H]-	206.297	30932474
DeepCCS	[M+Na]+	181.862	30932474
AllCCS	[M+H]+	178.7	32859911
AllCCS	[M+H-H2O]+	175.6	32859911
AllCCS	[M+NH4]+	181.5	32859911
AllCCS	[M+Na]+	182.3	32859911
AllCCS	[M-H]-	176.5	32859911
AllCCS	[M+Na-2H]-	176.8	32859911
AllCCS	[M+HCOO]-	177.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(4-Hydroxyphenyl)-2-butanone glucoside	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	3942.0	Standard polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	2796.6	Standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	2876.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C1	2855.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	2817.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	2818.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	2822.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TMS,isomer #5	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)O[Si](C)(C)C	3021.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TMS,isomer #6	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)O[Si](C)(C)C	2875.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	2822.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #10	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2810.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #11	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	2974.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #12	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	2830.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #13	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2966.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #14	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2832.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1	2830.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	2811.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #4	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C1)O[Si](C)(C)C	2975.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #5	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C1)O[Si](C)(C)C	2848.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #6	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2796.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #7	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2800.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #8	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C	2969.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #9	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C	2830.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2799.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #10	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2784.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #11	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	2914.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #12	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	2805.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #13	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2923.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #14	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2820.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #15	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2925.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #16	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2815.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2823.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #3	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C	2926.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #4	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C	2825.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #5	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2798.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #6	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	2944.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #7	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	2831.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #8	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2926.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #9	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2833.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2826.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TMS,isomer #2	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	2924.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TMS,isomer #3	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	2830.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TMS,isomer #4	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2943.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TMS,isomer #5	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2853.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TMS,isomer #6	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2922.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TMS,isomer #7	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2831.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TMS,isomer #8	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2887.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TMS,isomer #9	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2801.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,5TMS,isomer #1	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2952.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,5TMS,isomer #1	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2793.2	Standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,5TMS,isomer #2	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2861.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,5TMS,isomer #2	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2775.6	Standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TBDMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1	3083.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TBDMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3075.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TBDMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3080.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TBDMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3084.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TBDMS,isomer #5	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3280.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TBDMS,isomer #6	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3146.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3290.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #10	CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3298.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #11	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3481.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #12	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3335.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #13	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3492.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #14	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3348.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3284.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3285.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #4	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3460.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #5	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3348.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #6	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3283.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #7	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3297.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #8	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3485.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #9	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3343.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #1	CC(=O)CCC1=CC=C(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)C=C1	3492.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #10	CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3475.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #11	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3642.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #12	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3530.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #13	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3657.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #14	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3540.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #15	CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3661.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #16	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3544.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #2	CC(=O)CCC1=CC=C(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)C=C1	3534.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #3	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3645.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #4	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3540.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #5	CC(=O)CCC1=CC=C(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)C=C1	3490.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #6	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3640.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #7	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3535.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #8	CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3649.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #9	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3536.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TBDMS,isomer #1	CC(=O)CCC1=CC=C(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)C=C1	3704.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TBDMS,isomer #2	CC(=CCC1=CC=C(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)C=C1)O[Si](C)(C)C(C)(C)C	3843.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TBDMS,isomer #3	C=C(CCC1=CC=C(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)C=C1)O[Si](C)(C)C(C)(C)C	3726.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TBDMS,isomer #4	CC(=CCC1=CC=C(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)C=C1)O[Si](C)(C)C(C)(C)C	3884.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TBDMS,isomer #5	C=C(CCC1=CC=C(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)C=C1)O[Si](C)(C)C(C)(C)C	3775.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TBDMS,isomer #6	CC(=CCC1=CC=C(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)C=C1)O[Si](C)(C)C(C)(C)C	3839.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TBDMS,isomer #7	C=C(CCC1=CC=C(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)C=C1)O[Si](C)(C)C(C)(C)C	3724.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TBDMS,isomer #8	CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3828.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TBDMS,isomer #9	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3701.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,5TBDMS,isomer #1	CC(=CCC1=CC=C(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)C=C1)O[Si](C)(C)C(C)(C)C	4028.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,5TBDMS,isomer #1	CC(=CCC1=CC=C(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)C=C1)O[Si](C)(C)C(C)(C)C	3654.5	Standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,5TBDMS,isomer #2	C=C(CCC1=CC=C(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)C=C1)O[Si](C)(C)C(C)(C)C	3903.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,5TBDMS,isomer #2	C=C(CCC1=CC=C(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)C=C1)O[Si](C)(C)C(C)(C)C	3611.9	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-(4-Hydroxyphenyl)-2-butanone glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9372000000-e491ec382c335f5405f6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0udj-3211093000-a7930b3bd55f68695d45	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone 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 - 4-(4-Hydroxyphenyl)-2-butanone glucoside 10V, Positive-QTOF	splash10-0691-0916000000-29c15bb5a945d8f1d8bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 20V, Positive-QTOF	splash10-014j-0900000000-6a6d0fa24d575c30e5ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 40V, Positive-QTOF	splash10-00kb-2900000000-b7a23073b11ba15e5e9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 10V, Negative-QTOF	splash10-01t9-1819000000-6d2b5fc2f0dcca654fc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 20V, Negative-QTOF	splash10-03di-2901000000-52cd459da12739418aa5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 40V, Negative-QTOF	splash10-08fr-6900000000-f8a39f414a48a53766b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 10V, Negative-QTOF	splash10-004i-0109000000-0f5f76b0211fc259fa3a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 20V, Negative-QTOF	splash10-06vi-6916000000-b425890005979607e5ff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 40V, Negative-QTOF	splash10-066u-8900000000-ece314a1a6cca8c7f2f1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 10V, Positive-QTOF	splash10-05ot-0904000000-b4304d60dcd6c3ae049d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 20V, Positive-QTOF	splash10-0002-0912000000-5e42f88cb3a00858b352	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 40V, Positive-QTOF	splash10-0a4j-1900000000-bca9723470f9df4635c9	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB013433

KNApSAcK ID

Not Available

Chemspider ID

15845747

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22376357

PDB ID

Not Available

ChEBI ID

175166

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1687251

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-(4-Hydroxyphenyl)-2-butanone glucoside (HMDB0034863)

MOL for HMDB0034863 (4-(4-Hydroxyphenyl)-2-butanone glucoside)

3D MOL for HMDB0034863 (4-(4-Hydroxyphenyl)-2-butanone glucoside)

3D SDF for HMDB0034863 (4-(4-Hydroxyphenyl)-2-butanone glucoside)

3D-SDF for HMDB0034863 (4-(4-Hydroxyphenyl)-2-butanone glucoside)

PDB for HMDB0034863 (4-(4-Hydroxyphenyl)-2-butanone glucoside)

3D PDB for HMDB0034863 (4-(4-Hydroxyphenyl)-2-butanone glucoside)

SMILES for HMDB0034863 (4-(4-Hydroxyphenyl)-2-butanone glucoside)

INCHI for HMDB0034863 (4-(4-Hydroxyphenyl)-2-butanone glucoside)

Structure for HMDB0034863 (4-(4-Hydroxyphenyl)-2-butanone glucoside)

3D Structure for HMDB0034863 (4-(4-Hydroxyphenyl)-2-butanone glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra