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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:48 UTC

Update Date

2022-03-07 02:52:14 UTC

HMDB ID

HMDB0029651

Secondary Accession Numbers

HMDB29651

Metabolite Identification

Common Name

Phlorisobutyrophenone 2-glucoside

Description

Phlorisobutyrophenone 2-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. Based on a literature review very few articles have been published on Phlorisobutyrophenone 2-glucoside.

Structure

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

HMDB0029651
     RDKit          3D
Phlorisobutyrophenone 2-glucoside
 47 48  0  0  0  0  0  0  0  0999 V2000
    4.5117   -0.7469   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -1.4901   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   -2.0648    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -0.7542   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -1.3165   -0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    0.4854    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289    1.1538    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    0.6893    1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    2.3757    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    2.9485    1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    4.1666    2.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    2.3056    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    1.0627    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153    0.5584    0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    0.0585   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121   -0.2468    0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -0.8605    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142   -2.3076   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185   -2.7241   -0.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -0.1554   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027    0.9938   -0.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422    0.2010   -1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544   -0.8741   -2.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    0.9147   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    2.1371   -0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435   -0.7890   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    0.2557   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -1.2777   -2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -2.3891   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538   -3.1896    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331   -1.8938    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554   -1.7935    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864    1.1754    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    2.8824    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    5.0171    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    2.7737    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -0.9312   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302   -0.8856    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -2.4715   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289   -2.9435    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887   -3.3762    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788   -0.8207   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    0.7763    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9134    0.9371   -2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -1.1552   -3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    1.0448   -2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    2.5442   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13  6  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 17 38  1  0
 18 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
 24 46  1  0
 25 47  1  0
M  END


  Mrv0541 02241208562D          

 25 26  0  0  0  0            999 V2000
    2.1435   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -2.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -2.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029651

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O9/c1-6(2)12(20)11-8(19)3-7(18)4-9(11)24-16-15(23)14(22)13(21)10(5-17)25-16/h3-4,6,10,13-19,21-23H,5H2,1-2H3

> <INCHI_KEY>
PSBKCHXAPMSDFN-UHFFFAOYSA-N

> <FORMULA>
C16H22O9

> <MOLECULAR_WEIGHT>
358.3405

> <EXACT_MASS>
358.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
34.76033630590517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
0.24565140166666688

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.801345202302723

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.894042467951713

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346304833

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
83.7493

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029651
     RDKit          3D
Phlorisobutyrophenone 2-glucoside
 47 48  0  0  0  0  0  0  0  0999 V2000
    4.5117   -0.7469   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -1.4901   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   -2.0648    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -0.7542   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -1.3165   -0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    0.4854    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289    1.1538    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    0.6893    1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    2.3757    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    2.9485    1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    4.1666    2.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    2.3056    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    1.0627    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153    0.5584    0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    0.0585   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121   -0.2468    0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -0.8605    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142   -2.3076   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185   -2.7241   -0.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -0.1554   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027    0.9938   -0.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422    0.2010   -1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544   -0.8741   -2.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    0.9147   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    2.1371   -0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435   -0.7890   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    0.2557   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -1.2777   -2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -2.3891   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538   -3.1896    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331   -1.8938    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554   -1.7935    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864    1.1754    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    2.8824    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    5.0171    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    2.7737    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -0.9312   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302   -0.8856    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -2.4715   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289   -2.9435    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887   -3.3762    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788   -0.8207   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    0.7763    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9134    0.9371   -2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -1.1552   -3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    1.0448   -2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    2.5442   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13  6  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 17 38  1  0
 18 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
 24 46  1  0
 25 47  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.001  -3.848   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.079   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -3.848   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -3.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -3.848   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.081   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -1.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  -1.541   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -0.771   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334   0.771   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   1.541   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667   3.081   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.851   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000   3.081   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000   1.541   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334   0.771   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001   3.851   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001   5.391   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334  -5.388   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  -1.539   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -5.391   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001  -0.771   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   5.391   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334   3.851   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16   25                                                  
CONECT   16   11   15   17                                                  
CONECT   17   16                                                            
CONECT   18   13   19                                                       
CONECT   19   18                                                            
CONECT   20    3                                                            
CONECT   21    2                                                            
CONECT   22    5                                                            
CONECT   23    7                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0029651
HETATM    1  C1  UNL     1       4.512  -0.747  -1.261  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.507  -1.490  -0.378  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.157  -2.065   0.845  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.277  -0.754  -0.117  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.222  -1.316  -0.592  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.066   0.485   0.574  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.129   1.154   1.130  1.00  0.00           C  
HETATM    8  O2  UNL     1       4.411   0.689   1.075  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.977   2.376   1.803  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.756   2.949   1.933  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.636   4.167   2.609  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.686   2.306   1.391  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.790   1.063   0.698  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.315   0.558   0.230  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.411   0.058  -0.233  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.312  -0.247   0.809  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.458  -0.860   0.409  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.314  -2.308  -0.007  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.619  -2.724  -0.371  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.250  -0.155  -0.650  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.803   0.994  -0.095  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.342   0.201  -1.784  1.00  0.00           C  
HETATM   23  O8  UNL     1      -3.054  -0.874  -2.617  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.137   0.915  -1.285  1.00  0.00           C  
HETATM   25  O9  UNL     1      -2.501   2.137  -0.790  1.00  0.00           O  
HETATM   26  H1  UNL     1       5.544  -0.789  -0.856  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.166   0.256  -1.558  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.634  -1.278  -2.264  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.228  -2.389  -1.020  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.054  -3.190   0.785  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.233  -1.894   0.935  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.555  -1.794   1.740  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.186   1.175   1.480  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.827   2.882   2.231  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.726   5.017   2.033  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.284   2.774   1.502  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.311  -0.931  -0.768  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.130  -0.886   1.319  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.627  -2.472  -0.845  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.029  -2.944   0.849  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.989  -3.376   0.244  1.00  0.00           H  
HETATM   42  H17 UNL     1      -5.079  -0.821  -0.959  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.980   0.776   0.876  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.913   0.937  -2.425  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.874  -1.155  -3.084  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.414   1.045  -2.115  1.00  0.00           H  
HETATM   47  H22 UNL     1      -3.135   2.544  -1.428  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31   32
CONECT    4    5    5    6
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   33
CONECT    9   10   10   34
CONECT   10   11   12
CONECT   11   35
CONECT   12   13   13   36
CONECT   13   14
CONECT   14   15
CONECT   15   16   24   37
CONECT   16   17
CONECT   17   18   20   38
CONECT   18   19   39   40
CONECT   19   41
CONECT   20   21   22   42
CONECT   21   43
CONECT   22   23   24   44
CONECT   23   45
CONECT   24   25   46
CONECT   25   47
END

HMDB0029651
     RDKit          3D
Phlorisobutyrophenone 2-glucoside
 47 48  0  0  0  0  0  0  0  0999 V2000
    4.5117   -0.7469   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -1.4901   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   -2.0648    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -0.7542   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -1.3165   -0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    0.4854    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289    1.1538    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    0.6893    1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    2.3757    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    2.9485    1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    4.1666    2.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    2.3056    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    1.0627    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153    0.5584    0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    0.0585   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121   -0.2468    0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -0.8605    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142   -2.3076   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185   -2.7241   -0.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -0.1554   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027    0.9938   -0.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422    0.2010   -1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544   -0.8741   -2.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    0.9147   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    2.1371   -0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435   -0.7890   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    0.2557   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -1.2777   -2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -2.3891   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538   -3.1896    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331   -1.8938    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554   -1.7935    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864    1.1754    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    2.8824    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    5.0171    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    2.7737    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -0.9312   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302   -0.8856    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -2.4715   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289   -2.9435    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887   -3.3762    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788   -0.8207   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    0.7763    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9134    0.9371   -2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -1.1552   -3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    1.0448   -2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    2.5442   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13  6  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 17 38  1  0
 18 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
 24 46  1  0
 25 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂O₉

Average Molecular Weight

358.3405

Monoisotopic Molecular Weight

358.126382302

IUPAC Name

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

Traditional Name

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

CAS Registry Number

17004-75-0

SMILES

CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C=C1O

InChI Identifier

InChI=1S/C16H22O9/c1-6(2)12(20)11-8(19)3-7(18)4-9(11)24-16-15(23)14(22)13(21)10(5-17)25-16/h3-4,6,10,13-19,21-23H,5H2,1-2H3

InChI Key

PSBKCHXAPMSDFN-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
Phenylketone
Phenylpropane
Phenoxy compound
Benzoyl
Phenol ether
Aryl alkyl ketone
Aryl ketone
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Vinylogous acid
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
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: HMDB0029651)
Cytoplasm (HMDB: HMDB0029651)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029651)

Source

Endogenous

Endogenous (HMDB: HMDB0029651)

Exogenous

Food

Food (HMDB: HMDB0029651)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	118 °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	10.4 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	0.25	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	83.75 m³·mol⁻¹	ChemAxon
Polarizability	34.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	183.602	31661259
DarkChem	[M-H]-	182.277	31661259
DeepCCS	[M+H]+	184.685	30932474
DeepCCS	[M-H]-	182.327	30932474
DeepCCS	[M-2H]-	216.363	30932474
DeepCCS	[M+Na]+	191.687	30932474
AllCCS	[M+H]+	182.8	32859911
AllCCS	[M+H-H2O]+	180.0	32859911
AllCCS	[M+NH4]+	185.4	32859911
AllCCS	[M+Na]+	186.2	32859911
AllCCS	[M-H]-	180.3	32859911
AllCCS	[M+Na-2H]-	180.5	32859911
AllCCS	[M+HCOO]-	180.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phlorisobutyrophenone 2-glucoside	CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C=C1O	3658.5	Standard polar	33892256
Phlorisobutyrophenone 2-glucoside	CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C=C1O	3059.4	Standard non polar	33892256
Phlorisobutyrophenone 2-glucoside	CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C=C1O	3114.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phlorisobutyrophenone 2-glucoside,1TMS,isomer #1	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3020.5	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,1TMS,isomer #2	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2999.9	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,1TMS,isomer #3	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2988.8	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,1TMS,isomer #4	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3013.6	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,1TMS,isomer #5	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC1OC(CO)C(O)C(O)C1O	3023.6	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,1TMS,isomer #6	CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C=C1O[Si](C)(C)C	3049.4	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TMS,isomer #1	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C(O)C=C1O[Si](C)(C)C	2969.8	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TMS,isomer #10	CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C=C1O[Si](C)(C)C	2959.4	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TMS,isomer #11	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2932.7	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TMS,isomer #12	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2973.0	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TMS,isomer #13	CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C=C1O[Si](C)(C)C	2987.7	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TMS,isomer #14	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2941.9	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TMS,isomer #15	CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2959.1	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TMS,isomer #2	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2928.4	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TMS,isomer #3	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2959.0	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TMS,isomer #4	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2939.0	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TMS,isomer #5	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2969.7	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TMS,isomer #6	CC(C)C(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C=C1O[Si](C)(C)C	2974.3	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TMS,isomer #7	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2942.6	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TMS,isomer #8	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2944.6	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TMS,isomer #9	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2949.4	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #1	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C(O)C=C1O[Si](C)(C)C	2922.4	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #10	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2929.7	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #11	CC(C)C(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C=C1O[Si](C)(C)C	2922.3	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #12	CC(C)C(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C=C1O[Si](C)(C)C	2933.6	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #13	CC(C)C(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2915.8	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #14	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2881.6	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #15	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2892.3	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #16	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2935.8	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #17	CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C=C1O[Si](C)(C)C	2935.7	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #18	CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2904.3	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #19	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2892.0	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #2	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C(O)C=C1O[Si](C)(C)C	2887.3	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #20	CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2917.1	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #3	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C(O)C=C1O[Si](C)(C)C	2938.3	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #4	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2883.0	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #5	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2875.5	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #6	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2858.2	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #7	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2886.3	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #8	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2918.3	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TMS,isomer #9	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2959.2	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TMS,isomer #1	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O)C=C1O[Si](C)(C)C	2921.4	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TMS,isomer #10	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2983.4	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TMS,isomer #11	CC(C)C(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C=C1O[Si](C)(C)C	2921.4	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TMS,isomer #12	CC(C)C(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2890.3	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TMS,isomer #13	CC(C)C(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2921.1	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TMS,isomer #14	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2873.4	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TMS,isomer #15	CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2895.4	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TMS,isomer #2	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O)C=C1O[Si](C)(C)C	2962.4	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TMS,isomer #3	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2888.7	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TMS,isomer #4	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O)C=C1O[Si](C)(C)C	2927.0	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TMS,isomer #5	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2870.2	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TMS,isomer #6	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2905.7	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TMS,isomer #7	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2871.7	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TMS,isomer #8	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2915.3	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TMS,isomer #9	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2885.2	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,5TMS,isomer #1	CC(C)C(=O)C1=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=C(O)C=C1O[Si](C)(C)C	2973.0	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,5TMS,isomer #2	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2913.7	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,5TMS,isomer #3	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2932.9	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,5TMS,isomer #4	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2915.3	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,5TMS,isomer #5	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2912.8	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,5TMS,isomer #6	CC(C)C(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2901.3	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,6TMS,isomer #1	CC(C)C(=O)C1=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=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2933.6	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,1TBDMS,isomer #1	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3249.2	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,1TBDMS,isomer #2	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3242.8	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,1TBDMS,isomer #3	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3227.7	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,1TBDMS,isomer #4	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3252.4	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,1TBDMS,isomer #5	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO)C(O)C(O)C1O	3250.2	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,1TBDMS,isomer #6	CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	3280.1	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TBDMS,isomer #1	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	3376.9	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TBDMS,isomer #10	CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	3384.4	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TBDMS,isomer #11	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3411.0	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TBDMS,isomer #12	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3359.2	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TBDMS,isomer #13	CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	3395.9	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TBDMS,isomer #14	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3396.2	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TBDMS,isomer #15	CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3442.3	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TBDMS,isomer #2	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3377.4	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TBDMS,isomer #3	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3344.9	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TBDMS,isomer #4	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3334.7	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TBDMS,isomer #5	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3357.9	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TBDMS,isomer #6	CC(C)C(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	3394.5	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TBDMS,isomer #7	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3405.3	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TBDMS,isomer #8	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3343.3	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,2TBDMS,isomer #9	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3347.4	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #1	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	3501.8	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #10	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3502.6	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #11	CC(C)C(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	3518.2	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #12	CC(C)C(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	3525.4	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #13	CC(C)C(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3591.5	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #14	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3540.6	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #15	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3539.8	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #16	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3486.5	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #17	CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	3537.3	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #18	CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3607.4	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #19	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3555.4	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #2	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	3505.6	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #20	CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3578.8	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #3	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	3513.0	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #4	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3535.3	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #5	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3520.1	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #6	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3538.3	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #7	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3514.7	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #8	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(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)C1O	3494.0	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,3TBDMS,isomer #9	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3538.2	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TBDMS,isomer #1	CC(C)C(=O)C1=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=C(O)C=C1O[Si](C)(C)C(C)(C)C	3684.3	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TBDMS,isomer #10	CC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(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)C1O[Si](C)(C)C(C)(C)C	3705.9	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TBDMS,isomer #11	CC(C)C(=O)C1=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=C(O)C=C1O[Si](C)(C)C(C)(C)C	3672.7	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TBDMS,isomer #12	CC(C)C(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3742.1	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TBDMS,isomer #13	CC(C)C(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3740.5	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TBDMS,isomer #14	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3709.0	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TBDMS,isomer #15	CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3751.4	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TBDMS,isomer #2	CC(C)C(=O)C1=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=C(O)C=C1O[Si](C)(C)C(C)(C)C	3720.6	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TBDMS,isomer #3	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3712.6	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TBDMS,isomer #4	CC(C)C(=O)C1=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=C(O)C=C1O[Si](C)(C)C(C)(C)C	3689.9	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TBDMS,isomer #5	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3737.1	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TBDMS,isomer #6	CC(C)C(=O)C1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3705.8	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TBDMS,isomer #7	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1OC1OC(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)C1O	3730.9	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TBDMS,isomer #8	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3762.9	Semi standard non polar	33892256
Phlorisobutyrophenone 2-glucoside,4TBDMS,isomer #9	CC(C)C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3732.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorisobutyrophenone 2-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kgo-9735000000-2c0b3676550acd4e6ba5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorisobutyrophenone 2-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-001i-2152039000-f1dde3dbb6a2777022e5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorisobutyrophenone 2-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorisobutyrophenone 2-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorisobutyrophenone 2-glucoside GC-MS (TBDMS_3_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorisobutyrophenone 2-glucoside GC-MS (TBDMS_4_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorisobutyrophenone 2-glucoside GC-MS (TBDMS_4_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorisobutyrophenone 2-glucoside GC-MS ("Phlorisobutyrophenone 2-glucoside,3TBDMS,#7" 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 - Phlorisobutyrophenone 2-glucoside 10V, Positive-QTOF	splash10-052b-1906000000-221a1b09a47ecfa71f6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorisobutyrophenone 2-glucoside 20V, Positive-QTOF	splash10-002b-1900000000-5b42c7674fdeacc089a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorisobutyrophenone 2-glucoside 40V, Positive-QTOF	splash10-00fr-8900000000-674d46ca3ebe1f167a8a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorisobutyrophenone 2-glucoside 10V, Negative-QTOF	splash10-0a4j-1819000000-64f32fbf50c7b023e5d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorisobutyrophenone 2-glucoside 20V, Negative-QTOF	splash10-0002-2921000000-593bd20c51cf9db74466	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorisobutyrophenone 2-glucoside 40V, Negative-QTOF	splash10-004j-3900000000-15e0f05822a91ecd5135	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorisobutyrophenone 2-glucoside 10V, Positive-QTOF	splash10-0a4j-1908000000-7162e4f0f4b91c7d8cb7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorisobutyrophenone 2-glucoside 20V, Positive-QTOF	splash10-006w-6915000000-f4232eed103ca18deefd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorisobutyrophenone 2-glucoside 40V, Positive-QTOF	splash10-0uxs-3900000000-3ec9460a652b64ac8947	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorisobutyrophenone 2-glucoside 10V, Negative-QTOF	splash10-0a4i-0219000000-1fb62e5484576f4b8f97	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorisobutyrophenone 2-glucoside 20V, Negative-QTOF	splash10-004j-0911000000-a538361f283c587203e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorisobutyrophenone 2-glucoside 40V, Negative-QTOF	splash10-0kdi-2900000000-dbc4d5ac17fd2be92814	2021-09-22	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

FDB000825

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73009474

PDB ID

Not Available

ChEBI ID

167969

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 Phlorisobutyrophenone 2-glucoside (HMDB0029651)

MOL for HMDB0029651 (Phlorisobutyrophenone 2-glucoside)

3D MOL for HMDB0029651 (Phlorisobutyrophenone 2-glucoside)

3D SDF for HMDB0029651 (Phlorisobutyrophenone 2-glucoside)

3D-SDF for HMDB0029651 (Phlorisobutyrophenone 2-glucoside)

PDB for HMDB0029651 (Phlorisobutyrophenone 2-glucoside)

3D PDB for HMDB0029651 (Phlorisobutyrophenone 2-glucoside)

SMILES for HMDB0029651 (Phlorisobutyrophenone 2-glucoside)

INCHI for HMDB0029651 (Phlorisobutyrophenone 2-glucoside)

Structure for HMDB0029651 (Phlorisobutyrophenone 2-glucoside)

3D Structure for HMDB0029651 (Phlorisobutyrophenone 2-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra