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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:35:27 UTC

Update Date

2022-03-07 02:55:42 UTC

HMDB ID

HMDB0038304

Secondary Accession Numbers

HMDB38304

Metabolite Identification

Common Name

3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside

Description

3-(3,4-Dihydroxyphenyl)-1-propanol 3'-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 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside.

Structure

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

HMDB0038304
     RDKit          3D
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside
 45 46  0  0  0  0  0  0  0  0999 V2000
    2.8137    1.0053    2.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857   -0.0333    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    0.4756    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    1.1822   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    0.2905   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -0.4598   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301   -1.2911   -2.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -1.3630   -2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -2.2095   -3.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425   -0.6255   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903   -0.7511   -1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.1027   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    0.5105   -0.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    1.1577    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    1.6973   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    2.5807   -1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059    0.2729    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540   -0.6206    0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -0.5019    1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134   -1.4640    2.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -1.2043    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -1.9881    1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    0.1898   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    1.5979    2.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460   -0.4675    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312   -0.8281    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149   -0.3884    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561    1.1763    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    1.4863   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508    2.0843    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369   -0.3947   -2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -1.8878   -3.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -2.2844   -3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    0.5899    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756    2.0306    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538    0.8051   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0280    2.1343   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510    3.3741   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057    0.8960    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -0.7322    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556    0.2145    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101   -2.2407    2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -1.7611    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -2.9386    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    0.7867   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 17 19  1  0
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 19 21  1  0
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 10 23  2  0
 23  5  1  0
 21 12  1  0
  1 24  1  0
  2 25  1  0
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  4 30  1  0
  6 31  1  0
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  9 33  1  0
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 23 45  1  0
M  END


  Mrv0541 05061310222D          

 23 24  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
   -2.1434    3.7125    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
    1.4289    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 10  1  0  0  0  0
 22 15  1  0  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038304

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O8/c16-5-1-2-8-3-4-9(18)10(6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2

> <INCHI_KEY>
HGKIWLYFVQJOOO-UHFFFAOYSA-N

> <FORMULA>
C15H22O8

> <MOLECULAR_WEIGHT>
330.3304

> <EXACT_MASS>
330.13146768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.91267285718872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-hydroxy-5-(3-hydroxypropyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-0.9360728179999995

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.203371545428125

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.119473026128794

> <JCHEM_PKA_STRONGEST_BASIC>
-2.377415996759794

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
78.3361

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-hydroxy-5-(3-hydroxypropyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038304
     RDKit          3D
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside
 45 46  0  0  0  0  0  0  0  0999 V2000
    2.8137    1.0053    2.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857   -0.0333    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    0.4756    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    1.1822   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    0.2905   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -0.4598   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301   -1.2911   -2.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -1.3630   -2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -2.2095   -3.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425   -0.6255   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903   -0.7511   -1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.1027   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    0.5105   -0.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    1.1577    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    1.6973   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    2.5807   -1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059    0.2729    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540   -0.6206    0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -0.5019    1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134   -1.4640    2.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -1.2043    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -1.9881    1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    0.1898   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    1.5979    2.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460   -0.4675    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312   -0.8281    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149   -0.3884    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561    1.1763    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    1.4863   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508    2.0843    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369   -0.3947   -2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -1.8878   -3.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -2.2844   -3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    0.5899    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756    2.0306    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538    0.8051   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0280    2.1343   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510    3.3741   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057    0.8960    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -0.7322    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556    0.2145    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101   -2.2407    2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -1.7611    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -2.9386    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    0.7867   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  2  0
 23  5  1  0
 21 12  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 12 34  1  0
 14 35  1  0
 15 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

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    8                                                       
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    1   16                                                       
CONECT    6    8   10                                                       
CONECT    7   11   17                                                       
CONECT    8    2    3    6                                                  
CONECT    9    4   10   18                                                  
CONECT   10    6    9   22                                                  
CONECT   11    7   12   23                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   22   23                                                  
CONECT   16    5                                                            
CONECT   17    7                                                            
CONECT   18    9                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   10   15                                                       
CONECT   23   11   15                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0038304
HETATM    1  O1  UNL     1       2.814   1.005   2.345  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.586  -0.033   1.808  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.581   0.476   0.819  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.965   1.182  -0.351  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.051   0.291  -1.112  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.564  -0.460  -2.148  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.730  -1.291  -2.864  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.386  -1.363  -2.533  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.607  -2.209  -3.283  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.842  -0.626  -1.502  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.490  -0.751  -1.238  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.231  -0.103  -0.251  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.320   0.511  -0.871  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.152   1.158   0.023  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.329   1.697  -0.771  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.917   2.581  -1.745  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.706   0.273   1.091  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.654  -0.621   0.577  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.592  -0.502   1.736  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.113  -1.464   2.590  1.00  0.00           O  
HETATM   21  C14 UNL     1      -1.834  -1.204   0.632  1.00  0.00           C  
HETATM   22  O8  UNL     1      -0.864  -1.988   1.205  1.00  0.00           O  
HETATM   23  C15 UNL     1       1.716   0.190  -0.818  1.00  0.00           C  
HETATM   24  H1  UNL     1       3.362   1.598   2.917  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.146  -0.468   2.661  1.00  0.00           H  
HETATM   26  H3  UNL     1       2.931  -0.828   1.422  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.215  -0.388   0.507  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.256   1.176   1.340  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.776   1.486  -1.041  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.451   2.084   0.039  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.637  -0.395  -2.403  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.144  -1.888  -3.689  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.375  -2.284  -3.068  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.660   0.590   0.384  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.676   2.031   0.520  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.854   0.805  -1.200  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.028   2.134  -0.037  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.551   3.374  -1.294  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.206   0.896   1.841  1.00  0.00           H  
HETATM   40  H17 UNL     1      -5.397  -0.732   1.215  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.956   0.214   2.286  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.510  -2.241   2.562  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.553  -1.761   0.006  1.00  0.00           H  
HETATM   44  H21 UNL     1      -1.126  -2.939   1.072  1.00  0.00           H  
HETATM   45  H22 UNL     1       1.330   0.787  -0.001  1.00  0.00           H  
CONECT    1    2   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6    6   23
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9   10
CONECT    9   33
CONECT   10   11   23   23
CONECT   11   12
CONECT   12   13   21   34
CONECT   13   14
CONECT   14   15   17   35
CONECT   15   16   36   37
CONECT   16   38
CONECT   17   18   19   39
CONECT   18   40
CONECT   19   20   21   41
CONECT   20   42
CONECT   21   22   43
CONECT   22   44
CONECT   23   45
END

HMDB0038304
     RDKit          3D
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside
 45 46  0  0  0  0  0  0  0  0999 V2000
    2.8137    1.0053    2.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857   -0.0333    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    0.4756    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    1.1822   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    0.2905   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -0.4598   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301   -1.2911   -2.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -1.3630   -2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -2.2095   -3.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425   -0.6255   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903   -0.7511   -1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.1027   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    0.5105   -0.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    1.1577    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    1.6973   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    2.5807   -1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059    0.2729    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540   -0.6206    0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -0.5019    1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134   -1.4640    2.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -1.2043    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -1.9881    1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    0.1898   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    1.5979    2.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460   -0.4675    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312   -0.8281    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149   -0.3884    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561    1.1763    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    1.4863   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508    2.0843    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369   -0.3947   -2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -1.8878   -3.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -2.2844   -3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    0.5899    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756    2.0306    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538    0.8051   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0280    2.1343   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510    3.3741   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057    0.8960    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -0.7322    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556    0.2145    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101   -2.2407    2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -1.7611    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -2.9386    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    0.7867   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  2  0
 23  5  1  0
 21 12  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 12 34  1  0
 14 35  1  0
 15 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

C₁₅H₂₂O₈

Average Molecular Weight

330.3304

Monoisotopic Molecular Weight

330.13146768

IUPAC Name

2-[2-hydroxy-5-(3-hydroxypropyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[2-hydroxy-5-(3-hydroxypropyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCCCC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1

InChI Identifier

InChI=1S/C15H22O8/c16-5-1-2-8-3-4-9(18)10(6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2

InChI Key

HGKIWLYFVQJOOO-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
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.75 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-0.94	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	10.12	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.34 m³·mol⁻¹	ChemAxon
Polarizability	32.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	176.876	31661259
DarkChem	[M-H]-	170.765	31661259
DeepCCS	[M+H]+	180.093	30932474
DeepCCS	[M-H]-	177.735	30932474
DeepCCS	[M-2H]-	210.621	30932474
DeepCCS	[M+Na]+	186.188	30932474
AllCCS	[M+H]+	177.1	32859911
AllCCS	[M+H-H2O]+	174.1	32859911
AllCCS	[M+NH4]+	179.8	32859911
AllCCS	[M+Na]+	180.6	32859911
AllCCS	[M-H]-	175.0	32859911
AllCCS	[M+Na-2H]-	175.1	32859911
AllCCS	[M+HCOO]-	175.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside	OCCCC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1	4392.4	Standard polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside	OCCCC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1	3278.0	Standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside	OCCCC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1	2964.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,1TMS,isomer #1	C[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1	3020.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,1TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O)C(O)C(O)C1O	3010.1	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(OC2=CC(CCCO)=CC=C2O)C(O)C1O	2983.7	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(CCCO)=CC=C2O)C1O	2960.3	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC(CCCO)=CC=C2O)OC(CO)C(O)C1O	2988.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CCCO)C=C1OC1OC(CO)C(O)C(O)C1O	3040.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TMS,isomer #1	C[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	2987.7	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CCCO)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2982.1	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1C(CO)OC(OC2=CC(CCCO)=CC=C2O)C(O[Si](C)(C)C)C1O	2925.2	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TMS,isomer #12	C[Si](C)(C)OC1C(CO)OC(OC2=CC(CCCO)=CC=C2O)C(O)C1O[Si](C)(C)C	2928.1	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CCCO)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2963.0	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=CC(CCCO)=CC=C2O)OC(CO)C(O)C1O[Si](C)(C)C	2949.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(CCCO)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2985.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TMS,isomer #2	C[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	2962.6	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TMS,isomer #3	C[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	2924.8	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TMS,isomer #4	C[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	2917.7	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TMS,isomer #5	C[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	2935.8	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O	2993.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O	2965.4	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O	2944.8	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C	2959.2	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #1	C[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	2905.8	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #10	C[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2866.1	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2937.1	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2917.4	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2931.1	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2912.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2927.0	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2907.2	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(CCCO)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2907.6	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(CCCO)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2917.2	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OC2=CC(CCCO)=CC=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2916.7	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #2	C[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	2895.8	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(CCCO)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2932.1	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #3	C[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	2881.6	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #4	C[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	2894.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #5	C[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	2885.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #6	C[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	2863.3	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #7	C[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	2885.7	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #8	C[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2847.9	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TMS,isomer #9	C[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2869.9	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TMS,isomer #1	C[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	2856.9	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TMS,isomer #10	C[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2821.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2907.7	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2927.7	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2900.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2910.4	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(CCCO)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2899.9	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TMS,isomer #2	C[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	2842.7	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TMS,isomer #3	C[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	2867.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TMS,isomer #4	C[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2841.2	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TMS,isomer #5	C[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2859.6	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TMS,isomer #6	C[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2850.2	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TMS,isomer #7	C[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2827.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TMS,isomer #8	C[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2872.1	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TMS,isomer #9	C[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2830.7	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,5TMS,isomer #1	C[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2872.2	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,5TMS,isomer #2	C[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2889.8	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,5TMS,isomer #3	C[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2873.8	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,5TMS,isomer #4	C[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2843.6	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,5TMS,isomer #5	C[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2865.6	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2921.0	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,6TMS,isomer #1	C[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2916.4	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1	3258.9	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O)C(O)C(O)C1O	3219.9	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(CCCO)=CC=C2O)C(O)C1O	3239.2	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(CCCO)=CC=C2O)C1O	3221.0	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(CCCO)=CC=C2O)OC(CO)C(O)C1O	3240.9	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCO)C=C1OC1OC(CO)C(O)C(O)C1O	3278.3	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	3471.4	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCO)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3446.7	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(CCCO)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3412.7	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(CCCO)=CC=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3405.2	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCO)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3429.0	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(CCCO)=CC=C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3428.4	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCO)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3450.8	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	3402.6	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3422.1	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3401.3	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3425.4	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3426.3	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3407.8	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3395.1	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3405.8	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	3576.0	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3586.9	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3590.2	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3572.1	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3586.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3576.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3588.9	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3573.2	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCO)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3588.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCO)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3598.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(CCCO)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3587.0	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3606.8	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCO)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3610.6	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3596.7	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3609.4	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3570.1	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3565.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3564.3	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3561.7	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3576.9	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3751.0	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3739.6	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O[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	3778.4	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O[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	3810.9	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O[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	3775.2	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CCCO)=CC=C2O)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	3782.6	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCO)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	3768.9	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3754.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3742.1	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3761.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3768.6	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3769.3	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O)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)=C1	3746.4	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O)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)=C1	3789.7	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCCCC1=CC=C(O)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)=C1	3748.7	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 - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mr-9373000000-6314924f874d7042fa6a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside GC-MS (5 TMS) - 70eV, Positive	splash10-004i-2132029000-7f32ede0cb332e731318	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside GC-MS (TBDMS_3_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside GC-MS (TBDMS_4_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside GC-MS (TBDMS_4_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside GC-MS ("3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,#11" 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 - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside 10V, Positive-QTOF	splash10-0j59-0915000000-593ada732b848dcd61c4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside 20V, Positive-QTOF	splash10-0uxr-0900000000-5c473e772653b90397db	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside 40V, Positive-QTOF	splash10-0zfr-2900000000-decc79d666c66e420613	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside 10V, Negative-QTOF	splash10-00or-1928000000-134c0ad31aa9c9c4d790	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside 20V, Negative-QTOF	splash10-014j-0911000000-3ce40f44796c616a2add	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside 40V, Negative-QTOF	splash10-00kn-3900000000-e9253bb819ed6a91cfbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside 10V, Positive-QTOF	splash10-0udi-0904000000-5d42305eb4dd3e0ab6ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside 20V, Positive-QTOF	splash10-0ue9-0901000000-b1d3452debdf5f47e67b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside 40V, Positive-QTOF	splash10-0pc9-1910000000-6d2555d56f414514e5be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside 10V, Negative-QTOF	splash10-004i-0009000000-74cb2c8ecbc6e2589794	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside 20V, Negative-QTOF	splash10-004j-2938000000-c36f9c4cbf6a2d8affcb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside 40V, Negative-QTOF	splash10-0072-1900000000-ad3a155d9a0206e15746	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB017633

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

85366474

PDB ID

Not Available

ChEBI ID

169117

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 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside (HMDB0038304)

MOL for HMDB0038304 (3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside)

3D MOL for HMDB0038304 (3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside)

3D SDF for HMDB0038304 (3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside)

3D-SDF for HMDB0038304 (3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside)

PDB for HMDB0038304 (3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside)

3D PDB for HMDB0038304 (3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside)

SMILES for HMDB0038304 (3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside)

INCHI for HMDB0038304 (3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside)

Structure for HMDB0038304 (3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside)

3D Structure for HMDB0038304 (3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra