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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:39:33 UTC

Update Date

2022-03-07 02:56:51 UTC

HMDB ID

HMDB0041024

Secondary Accession Numbers

HMDB41024

Metabolite Identification

Common Name

Hydroxytyrosol 1-O-glucoside

Description

Hydroxytyrosol 1-O-glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Hydroxytyrosol 1-O-glucoside has been detected, but not quantified in, fruits. This could make hydroxytyrosol 1-O-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hydroxytyrosol 1-O-glucoside.

Structure

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

HMDB0041024
     RDKit          3D
Hydroxytyrosol 1-O-glucoside
 42 43  0  0  0  0  0  0  0  0999 V2000
   -3.2192    0.7332    3.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052    0.6770    1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    0.9482    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862   -0.0193    0.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.2167   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    0.8217   -0.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.4683   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -0.0709    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   -0.3901    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -1.6085    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106   -1.8619   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080   -0.8584    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648   -1.0723   -0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697    0.3829    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0839    1.3797    0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    0.5968    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -0.5266   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475   -1.8021   -2.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -0.3100   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -1.2612   -0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    1.0501   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687    1.5315   -0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    1.1478    3.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    1.3824    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503   -0.3367    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.9267    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -1.1177   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -0.3229   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    1.3527   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -1.0176    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329    0.6713    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -2.3794   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -2.8232   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6602   -0.3862    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    2.2866    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897    1.5588    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181    0.2129   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -2.4133   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   -0.3477   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -1.8403    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    1.7435   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465    2.1110   -1.1790 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  5 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  3  1  0
 16  9  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END


  Mrv0541 05061312202D          

 22 23  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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    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
   -5.0013    1.2375    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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11 10  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  6  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  4  1  0  0  0  0
 21 14  1  0  0  0  0
 22 10  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041024

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCCC2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O8/c15-6-10-11(18)12(19)13(20)14(22-10)21-4-3-7-1-2-8(16)9(17)5-7/h1-2,5,10-20H,3-4,6H2

> <INCHI_KEY>
PQQITYGQJLPDFC-UHFFFAOYSA-N

> <FORMULA>
C14H20O8

> <MOLECULAR_WEIGHT>
316.3038

> <EXACT_MASS>
316.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
31.206243366420303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-0.8834090353333333

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.128195234935804

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.446351031215197

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411880946

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
74.004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041024
     RDKit          3D
Hydroxytyrosol 1-O-glucoside
 42 43  0  0  0  0  0  0  0  0999 V2000
   -3.2192    0.7332    3.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052    0.6770    1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    0.9482    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862   -0.0193    0.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.2167   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    0.8217   -0.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.4683   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -0.0709    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   -0.3901    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -1.6085    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106   -1.8619   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080   -0.8584    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648   -1.0723   -0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697    0.3829    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0839    1.3797    0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    0.5968    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -0.5266   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475   -1.8021   -2.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -0.3100   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -1.2612   -0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    1.0501   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687    1.5315   -0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    1.1478    3.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    1.3824    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503   -0.3367    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.9267    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -1.1177   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -0.3229   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    1.3527   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -1.0176    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329    0.6713    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -2.3794   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -2.8232   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6602   -0.3862    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    2.2866    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897    1.5588    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181    0.2129   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -2.4133   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   -0.3477   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -1.8403    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    1.7435   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465    2.1110   -1.1790 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  5 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  3  1  0
 16  9  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    8                                                       
CONECT    3    4    7                                                       
CONECT    4    3   21                                                       
CONECT    5    7    9                                                       
CONECT    6   10   15                                                       
CONECT    7    1    3    5                                                  
CONECT    8    2    9   16                                                  
CONECT    9    5    8   17                                                  
CONECT   10    6   11   22                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   21   22                                                  
CONECT   15    6                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21    4   14                                                       
CONECT   22   10   14                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0041024
HETATM    1  O1  UNL     1      -3.219   0.733   3.122  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.905   0.677   1.929  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.954   0.948   0.759  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.986  -0.019   0.798  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.283  -0.217  -0.366  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.397   0.822  -0.638  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.925   0.468  -0.626  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.444  -0.071   0.673  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.893  -0.390   0.474  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.351  -1.609   0.046  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.711  -1.862  -0.126  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.608  -0.858   0.144  1.00  0.00           C  
HETATM   13  O4  UNL     1       6.965  -1.072  -0.014  1.00  0.00           O  
HETATM   14  C10 UNL     1       5.170   0.383   0.579  1.00  0.00           C  
HETATM   15  O5  UNL     1       6.084   1.380   0.845  1.00  0.00           O  
HETATM   16  C11 UNL     1       3.815   0.597   0.737  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.164  -0.527  -1.555  1.00  0.00           C  
HETATM   18  O6  UNL     1      -1.947  -1.802  -2.063  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.628  -0.310  -1.202  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.973  -1.261  -0.265  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.681   1.050  -0.535  1.00  0.00           C  
HETATM   22  O8  UNL     1      -4.969   1.531  -0.432  1.00  0.00           O  
HETATM   23  H1  UNL     1      -3.723   1.148   3.864  1.00  0.00           H  
HETATM   24  H2  UNL     1      -4.777   1.382   1.901  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.350  -0.337   1.849  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.467   1.927   0.962  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.652  -1.118  -0.206  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.157  -0.323  -1.401  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.510   1.353  -0.951  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.971  -1.018   0.991  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.333   0.671   1.501  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.622  -2.379  -0.159  1.00  0.00           H  
HETATM   33  H11 UNL     1       5.071  -2.823  -0.464  1.00  0.00           H  
HETATM   34  H12 UNL     1       7.660  -0.386   0.165  1.00  0.00           H  
HETATM   35  H13 UNL     1       5.751   2.287   1.164  1.00  0.00           H  
HETATM   36  H14 UNL     1       3.490   1.559   1.073  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.918   0.213  -2.345  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.708  -2.413  -1.890  1.00  0.00           H  
HETATM   39  H17 UNL     1      -4.241  -0.348  -2.117  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.234  -1.840   0.024  1.00  0.00           H  
HETATM   41  H19 UNL     1      -3.106   1.744  -1.199  1.00  0.00           H  
HETATM   42  H20 UNL     1      -5.246   2.111  -1.179  1.00  0.00           H  
CONECT    1    2   23
CONECT    2    3   24   25
CONECT    3    4   21   26
CONECT    4    5
CONECT    5    6   17   27
CONECT    6    7
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   10   16
CONECT   10   11   32
CONECT   11   12   12   33
CONECT   12   13   14
CONECT   13   34
CONECT   14   15   16   16
CONECT   15   35
CONECT   16   36
CONECT   17   18   19   37
CONECT   18   38
CONECT   19   20   21   39
CONECT   20   40
CONECT   21   22   41
CONECT   22   42
END

HMDB0041024
     RDKit          3D
Hydroxytyrosol 1-O-glucoside
 42 43  0  0  0  0  0  0  0  0999 V2000
   -3.2192    0.7332    3.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052    0.6770    1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    0.9482    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862   -0.0193    0.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.2167   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    0.8217   -0.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.4683   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -0.0709    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   -0.3901    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -1.6085    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106   -1.8619   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080   -0.8584    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648   -1.0723   -0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697    0.3829    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0839    1.3797    0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    0.5968    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -0.5266   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475   -1.8021   -2.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -0.3100   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -1.2612   -0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    1.0501   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687    1.5315   -0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    1.1478    3.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    1.3824    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503   -0.3367    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.9267    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -1.1177   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -0.3229   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    1.3527   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -1.0176    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329    0.6713    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -2.3794   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -2.8232   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6602   -0.3862    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    2.2866    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897    1.5588    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181    0.2129   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -2.4133   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   -0.3477   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -1.8403    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    1.7435   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465    2.1110   -1.1790 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  5 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  3  1  0
 16  9  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(-)-3,4-Dihydroxyphenethyl glucoside	HMDB
3,4-Dihydroxyphenethyl glucoside	HMDB

Chemical Formula

C₁₄H₂₀O₈

Average Molecular Weight

316.3038

Monoisotopic Molecular Weight

316.115817616

IUPAC Name

2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

76873-99-9

SMILES

OCC1OC(OCCC2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C14H20O8/c15-6-10-11(18)12(19)13(20)14(22-10)21-4-3-7-1-2-8(16)9(17)5-7/h1-2,5,10-20H,3-4,6H2

InChI Key

PQQITYGQJLPDFC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Tyrosol derivative
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041024)
Cytoplasm (HMDB: HMDB0041024)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041024)

Source

Exogenous

Food

Food (HMDB: HMDB0041024)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041024)

Not Available

Nutrient (HMDB: HMDB0041024)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	40.5 - 42 °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	-1.3	ALOGPS
logP	-0.88	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	9.45	ChemAxon
pKa (Strongest Basic)	-3	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	5	ChemAxon
Refractivity	74 m³·mol⁻¹	ChemAxon
Polarizability	31.21 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]+	172.753	31661259
DarkChem	[M-H]-	169.623	31661259
DeepCCS	[M+H]+	169.116	30932474
DeepCCS	[M-H]-	166.758	30932474
DeepCCS	[M-2H]-	199.801	30932474
DeepCCS	[M+Na]+	175.209	30932474
AllCCS	[M+H]+	174.4	32859911
AllCCS	[M+H-H2O]+	171.2	32859911
AllCCS	[M+NH4]+	177.3	32859911
AllCCS	[M+Na]+	178.1	32859911
AllCCS	[M-H]-	170.8	32859911
AllCCS	[M+Na-2H]-	170.9	32859911
AllCCS	[M+HCOO]-	171.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxytyrosol 1-O-glucoside	OCC1OC(OCCC2=CC(O)=C(O)C=C2)C(O)C(O)C1O	4754.4	Standard polar	33892256
Hydroxytyrosol 1-O-glucoside	OCC1OC(OCCC2=CC(O)=C(O)C=C2)C(O)C(O)C1O	3254.4	Standard non polar	33892256
Hydroxytyrosol 1-O-glucoside	OCC1OC(OCCC2=CC(O)=C(O)C=C2)C(O)C(O)C1O	2827.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxytyrosol 1-O-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(O)C1O	2975.0	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(CCOC2OC(CO)C(O)C(O)C2O)=CC=C1O	2969.2	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O)C(O)C2O)C=C1O	2971.4	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(OCCC2=CC=C(O)C(O)=C2)OC(CO)C(O)C1O	2950.1	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OCCC2=CC=C(O)C(O)=C2)C1O	2941.9	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1O	2961.2	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O	2915.5	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1O	2900.2	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1O	2880.6	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1O	2893.1	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OCCC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	2871.1	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TMS,isomer #14	C[Si](C)(C)OC1C(OCCC2=CC=C(O)C(O)=C2)OC(CO)C(O)C1O[Si](C)(C)C	2896.0	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	2875.4	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	2912.3	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	2905.2	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	2889.2	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	2916.5	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TMS,isomer #6	C[Si](C)(C)OC1=CC(CCOC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	2887.4	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC(CCOC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	2870.6	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC(CCOC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	2877.9	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O)C(O)C2O)C=C1O[Si](C)(C)C	2940.1	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	2867.6	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2883.8	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #11	C[Si](C)(C)OC1=CC(CCOC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	2803.2	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #12	C[Si](C)(C)OC1=CC(CCOC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	2825.8	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C	2860.3	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #14	C[Si](C)(C)OC1=CC(CCOC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	2820.4	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	2843.5	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2844.2	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	2824.9	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	2845.7	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2844.7	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	2859.5	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OCCC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2895.7	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	2851.3	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	2864.3	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	2845.3	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	2837.2	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	2852.8	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2890.9	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2919.9	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	2836.6	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2940.5	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TMS,isomer #11	C[Si](C)(C)OC1=CC(CCOC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	2789.8	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	2808.5	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2829.1	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2822.5	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2809.8	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	2812.7	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	2847.6	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2823.0	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2862.5	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2818.6	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2801.8	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2849.4	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2796.3	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2855.9	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2876.0	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2851.4	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2867.9	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2852.2	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2826.9	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2913.6	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(O)C1O	3235.3	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CCOC2OC(CO)C(O)C(O)C2O)=CC=C1O	3228.3	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O)C(O)C2O)C=C1O	3229.2	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OCCC2=CC=C(O)C(O)=C2)OC(CO)C(O)C1O	3232.2	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCCC2=CC=C(O)C(O)=C2)C1O	3231.0	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1O	3234.2	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O)C1O	3374.5	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	3399.6	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3373.9	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3395.6	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCCC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3373.7	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OCCC2=CC=C(O)C(O)=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3379.2	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3363.7	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	3368.1	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3376.9	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3368.4	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3390.5	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(CCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	3392.1	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(CCOC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	3364.7	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(CCOC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3384.1	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	3411.7	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	3541.1	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3522.8	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(CCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	3523.6	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(CCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3545.5	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	3573.9	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(CCOC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3554.1	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C	3546.7	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3566.3	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3539.9	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3565.2	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3569.5	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3555.9	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCCC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3518.3	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3536.2	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3560.0	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3534.4	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3520.2	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3542.4	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3527.5	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3560.9	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3715.3	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3715.1	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(CCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3705.0	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C	3712.4	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3725.0	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3736.5	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(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=C1O	3724.6	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3705.5	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3724.4	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3743.4	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3791.3	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3739.9	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3723.9	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3769.5	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3716.8	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3905.0	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3960.7	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3899.7	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3961.9	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3935.6	Semi standard non polar	33892256
Hydroxytyrosol 1-O-glucoside,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(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=C1O[Si](C)(C)C(C)(C)C	3867.8	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 - Hydroxytyrosol 1-O-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-01wb-6970000000-47c7927ef4cf3ec9be55	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxytyrosol 1-O-glucoside GC-MS (5 TMS) - 70eV, Positive	splash10-03di-1241019000-b2d06865a9e465312bae	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxytyrosol 1-O-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroxytyrosol 1-O-glucoside , positive-QTOF	splash10-00kr-1932000000-dc9f6d935e678f4c1902	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 1-O-glucoside 10V, Positive-QTOF	splash10-014j-0968000000-401d1d543f1aa006daff	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 1-O-glucoside 20V, Positive-QTOF	splash10-052r-0910000000-0b7dec2f714a98ceaf1e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 1-O-glucoside 40V, Positive-QTOF	splash10-000i-6910000000-557a5697875e51de5550	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 1-O-glucoside 10V, Negative-QTOF	splash10-014i-2928000000-b6e59b33292db49a959a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 1-O-glucoside 20V, Negative-QTOF	splash10-03mi-3910000000-a8048389e5f94961ee53	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 1-O-glucoside 40V, Negative-QTOF	splash10-0k96-9500000000-0fcbeb6f2ccffbeeda4d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 1-O-glucoside 10V, Negative-QTOF	splash10-014i-0519000000-98b0966e862ec5dc3ae0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 1-O-glucoside 20V, Negative-QTOF	splash10-0abi-6931000000-c04cc3e2de1fa4496e28	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 1-O-glucoside 40V, Negative-QTOF	splash10-006x-9710000000-2cad0df0a7b7de79ba5e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 1-O-glucoside 10V, Positive-QTOF	splash10-00kr-0912000000-90c2c3b337158257fbb2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 1-O-glucoside 20V, Positive-QTOF	splash10-05n0-1940000000-45c4d11ea01995e1d31b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 1-O-glucoside 40V, Positive-QTOF	splash10-0670-6900000000-d3671424eda521b74f22	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)	2021-09-24	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13845930

PDB ID

Not Available

ChEBI ID

167980

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 Hydroxytyrosol 1-O-glucoside (HMDB0041024)

MOL for HMDB0041024 (Hydroxytyrosol 1-O-glucoside)

3D MOL for HMDB0041024 (Hydroxytyrosol 1-O-glucoside)

3D SDF for HMDB0041024 (Hydroxytyrosol 1-O-glucoside)

3D-SDF for HMDB0041024 (Hydroxytyrosol 1-O-glucoside)

PDB for HMDB0041024 (Hydroxytyrosol 1-O-glucoside)

3D PDB for HMDB0041024 (Hydroxytyrosol 1-O-glucoside)

SMILES for HMDB0041024 (Hydroxytyrosol 1-O-glucoside)

INCHI for HMDB0041024 (Hydroxytyrosol 1-O-glucoside)

Structure for HMDB0041024 (Hydroxytyrosol 1-O-glucoside)

3D Structure for HMDB0041024 (Hydroxytyrosol 1-O-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra