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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 15:28:29 UTC

Update Date

2022-03-07 03:18:18 UTC

HMDB ID

HMDB0240529

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydroxytyrosol 3'-glucuronide

Description

Hydroxytyrosol 3'-glucuronide 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 Hydroxytyrosol 3'-glucuronide.

Structure

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


  Mrv1652310111917282D          

 28 29  0  0  1  0            999 V2000
    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
    2.1434    1.2375    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
    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
    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  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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    3.7125    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    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   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
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  1  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 16  7  1  0  0  0  0
  9 17  1  6  0  0  0
 10 18  1  1  0  0  0
 11 19  1  1  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
 22  8  1  0  0  0  0
 14 22  1  6  0  0  0
 23 12  1  0  0  0  0
 23 14  1  0  0  0  0
  9 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 12 27  1  1  0  0  0
 14 28  1  1  0  0  0
M  END

HMDB0240529
     RDKit          3D
Hydroxytyrosol 3'-glucuronide
 41 42  0  0  0  0  0  0  0  0999 V2000
   -5.1545    2.3411   -0.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870    2.1512   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    3.0285    0.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    0.9910   -0.6882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1223    0.9885    0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -0.2097   -0.0960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1086   -0.0698    0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -0.0818   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    0.1130    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314    0.1158    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    0.3231    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.9769    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976   -0.7475    2.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -0.0829   -1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186   -0.2743   -2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -0.2774   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -0.4783   -2.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787   -1.2678    0.6742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1886   -2.4181   -0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -0.8558    0.8482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7373    0.0956    1.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112   -0.2519   -0.4635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9283   -1.1828   -1.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050    2.8327    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    1.0672   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -0.3793   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865    0.2684    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    0.8615    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4020    0.9461    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -1.5214    2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830   -1.6139    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    0.1687    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -0.0775   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -0.4310   -3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -0.6223   -3.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -1.4592    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127   -2.2891   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208   -1.7356    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945    0.0063    2.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742   -0.0011   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -0.8188   -2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  6 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  4  1  0
 16  8  1  0
  3 24  1  0
  4 25  1  6
  6 26  1  6
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  1
 19 37  1  0
 20 38  1  1
 21 39  1  0
 22 40  1  1
 23 41  1  0
M  END


  Mrv1652310111917282D          

 28 29  0  0  1  0            999 V2000
    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
    2.1434    1.2375    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
    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
    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  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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    3.7125    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    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   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
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  1  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 16  7  1  0  0  0  0
  9 17  1  6  0  0  0
 10 18  1  1  0  0  0
 11 19  1  1  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
 22  8  1  0  0  0  0
 14 22  1  6  0  0  0
 23 12  1  0  0  0  0
 23 14  1  0  0  0  0
  9 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 12 27  1  1  0  0  0
 14 28  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240529

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=C(O)C=CC(CCO)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1

> <INCHI_KEY>
CPHMFZSEPDNJAZ-BYNIDDHOSA-N

> <FORMULA>
C14H18O9

> <MOLECULAR_WEIGHT>
330.289

> <EXACT_MASS>
330.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.846315656781748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-1.0603669449999993

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.027594322920764

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.172003877058046

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4113897508989384

> <JCHEM_POLAR_SURFACE_AREA>
156.90999999999997

> <JCHEM_REFRACTIVITY>
73.6025

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240529
     RDKit          3D
Hydroxytyrosol 3'-glucuronide
 41 42  0  0  0  0  0  0  0  0999 V2000
   -5.1545    2.3411   -0.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870    2.1512   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    3.0285    0.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    0.9910   -0.6882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1223    0.9885    0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -0.2097   -0.0960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1086   -0.0698    0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -0.0818   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    0.1130    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314    0.1158    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    0.3231    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.9769    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976   -0.7475    2.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -0.0829   -1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186   -0.2743   -2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -0.2774   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -0.4783   -2.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787   -1.2678    0.6742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1886   -2.4181   -0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -0.8558    0.8482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7373    0.0956    1.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112   -0.2519   -0.4635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9283   -1.1828   -1.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050    2.8327    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    1.0672   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -0.3793   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865    0.2684    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    0.8615    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4020    0.9461    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -1.5214    2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830   -1.6139    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    0.1687    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -0.0775   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -0.4310   -3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -0.6223   -3.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -1.4592    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127   -2.2891   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208   -1.7356    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945    0.0063    2.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742   -0.0011   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -0.8188   -2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  6 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  4  1  0
 16  8  1  0
  3 24  1  0
  4 25  1  6
  6 26  1  6
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  1
 19 37  1  0
 20 38  1  1
 21 39  1  0
 22 40  1  1
 23 41  1  0
M  END

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667   1.540   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       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0      -4.001   5.390   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.667   3.080   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.000   7.700   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    4    6                                                       
CONECT    4    3   15                                                       
CONECT    5    6    8                                                       
CONECT    6    1    3    5                                                  
CONECT    7    2    8   16                                                  
CONECT    8    5    7   22                                                  
CONECT    9   10   11   17   24                                             
CONECT   10    9   12   18   25                                             
CONECT   11    9   14   19   26                                             
CONECT   12   10   13   23   27                                             
CONECT   13   12   20   21                                                  
CONECT   14   11   22   23   28                                             
CONECT   15    4                                                            
CONECT   16    7                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   13                                                            
CONECT   21   13                                                            
CONECT   22    8   14                                                       
CONECT   23   12   14                                                       
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   14                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0240529
HETATM    1  O1  UNL     1      -5.154   2.341  -0.951  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.087   2.151  -0.332  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.722   3.029   0.665  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.247   0.991  -0.688  1.00  0.00           C  
HETATM    5  O3  UNL     1      -2.122   0.989   0.132  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.386  -0.210  -0.096  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.109  -0.070   0.330  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.130  -0.082  -0.225  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.251   0.113   0.613  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.531   0.116   0.139  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.702   0.323   1.037  1.00  0.00           C  
HETATM   12  C8  UNL     1       5.206  -0.977   1.567  1.00  0.00           C  
HETATM   13  O5  UNL     1       6.298  -0.747   2.400  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.698  -0.083  -1.219  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.619  -0.274  -2.050  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.311  -0.277  -1.568  1.00  0.00           C  
HETATM   17  O6  UNL     1       0.281  -0.478  -2.483  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.179  -1.268   0.674  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.189  -2.418  -0.131  1.00  0.00           O  
HETATM   20  C13 UNL     1      -3.625  -0.856   0.848  1.00  0.00           C  
HETATM   21  O8  UNL     1      -3.737   0.096   1.872  1.00  0.00           O  
HETATM   22  C14 UNL     1      -4.111  -0.252  -0.464  1.00  0.00           C  
HETATM   23  O9  UNL     1      -3.928  -1.183  -1.459  1.00  0.00           O  
HETATM   24  H1  UNL     1      -3.705   2.833   1.640  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.969   1.067  -1.765  1.00  0.00           H  
HETATM   26  H3  UNL     1      -1.506  -0.379  -1.182  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.086   0.268   1.689  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.518   0.862   0.545  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.402   0.946   1.927  1.00  0.00           H  
HETATM   30  H7  UNL     1       4.455  -1.521   2.180  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.583  -1.614   0.722  1.00  0.00           H  
HETATM   32  H9  UNL     1       6.634   0.169   2.231  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.729  -0.078  -1.580  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.770  -0.431  -3.128  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.435  -0.622  -3.462  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.757  -1.459   1.659  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.713  -2.289  -0.985  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.221  -1.736   1.124  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.995   0.006   2.522  1.00  0.00           H  
HETATM   40  H17 UNL     1      -5.174  -0.001  -0.374  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.003  -0.819  -2.373  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5   22   25
CONECT    5    6
CONECT    6    7   18   26
CONECT    7    8
CONECT    8    9    9   16
CONECT    9   10   27
CONECT   10   11   14   14
CONECT   11   12   28   29
CONECT   12   13   30   31
CONECT   13   32
CONECT   14   15   33
CONECT   15   16   16   34
CONECT   16   17
CONECT   17   35
CONECT   18   19   20   36
CONECT   19   37
CONECT   20   21   22   38
CONECT   21   39
CONECT   22   23   40
CONECT   23   41
END

HMDB0240529
     RDKit          3D
Hydroxytyrosol 3'-glucuronide
 41 42  0  0  0  0  0  0  0  0999 V2000
   -5.1545    2.3411   -0.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870    2.1512   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    3.0285    0.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    0.9910   -0.6882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1223    0.9885    0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -0.2097   -0.0960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1086   -0.0698    0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -0.0818   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    0.1130    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314    0.1158    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    0.3231    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.9769    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976   -0.7475    2.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -0.0829   -1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186   -0.2743   -2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -0.2774   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -0.4783   -2.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787   -1.2678    0.6742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1886   -2.4181   -0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -0.8558    0.8482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7373    0.0956    1.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112   -0.2519   -0.4635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9283   -1.1828   -1.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050    2.8327    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    1.0672   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -0.3793   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865    0.2684    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    0.8615    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4020    0.9461    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -1.5214    2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830   -1.6139    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    0.1687    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -0.0775   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -0.4310   -3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -0.6223   -3.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -1.4592    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127   -2.2891   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208   -1.7356    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945    0.0063    2.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742   -0.0011   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -0.8188   -2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  6 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  4  1  0
 16  8  1  0
  3 24  1  0
  4 25  1  6
  6 26  1  6
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  1
 19 37  1  0
 20 38  1  1
 21 39  1  0
 22 40  1  1
 23 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylate	HMDB

Chemical Formula

C₁₄H₁₈O₉

Average Molecular Weight

330.289

Monoisotopic Molecular Weight

330.09508216

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=C(O)C=CC(CCO)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1

InChI Key

CPHMFZSEPDNJAZ-BYNIDDHOSA-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Tyrosol derivative
Tyrosol
Phenoxy compound
Phenol ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Hydroxy acid
Pyran
Benzenoid
Monosaccharide
Oxane
Monocyclic benzene moiety
Secondary alcohol
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Olive oil (HMDB: HMDB0240529)

Process

Not Available

Role

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
logP	-0.82	ALOGPS
logP	-1.1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	73.6 m³·mol⁻¹	ChemAxon
Polarizability	30.85 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
DeepCCS	[M+H]+	166.072	30932474
DeepCCS	[M-H]-	162.856	30932474
DeepCCS	[M-2H]-	197.579	30932474
DeepCCS	[M+Na]+	173.359	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxytyrosol 3'-glucuronide	[H][C@@]1(OC2=C(O)C=CC(CCO)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4493.3	Standard polar	33892256
Hydroxytyrosol 3'-glucuronide	[H][C@@]1(OC2=C(O)C=CC(CCO)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	3071.5	Standard non polar	33892256
Hydroxytyrosol 3'-glucuronide	[H][C@@]1(OC2=C(O)C=CC(CCO)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	2889.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxytyrosol 3'-glucuronide,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCO)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	2843.6	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,1TMS,isomer #2	C[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1	2787.4	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	2793.6	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O)[C@H]1O	2791.6	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,1TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(CCO)=CC=C2O)O[C@H](C(=O)O)[C@H]1O	2797.1	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,1TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@H](OC2=CC(CCO)=CC=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2814.7	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TMS,isomer #1	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1	2785.0	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2775.5	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2777.6	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2780.9	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O[Si](C)(C)C)[C@H]1O	2790.0	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O)[C@H]1O[Si](C)(C)C	2786.9	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(CCO)=CC=C2O)[C@@H]1O[Si](C)(C)C	2794.8	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	2802.6	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCO)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2787.5	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCO)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2789.9	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CCO)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2798.9	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TMS,isomer #6	C[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1	2740.4	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TMS,isomer #7	C[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1	2754.4	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TMS,isomer #8	C[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	2763.7	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TMS,isomer #9	C[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	2760.6	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #1	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1	2716.8	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CCO)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2787.1	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #11	C[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1	2722.9	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #12	C[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	2741.9	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #13	C[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	2722.7	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #14	C[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	2740.6	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #15	C[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	2753.3	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #16	C[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	2742.3	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2765.0	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2791.5	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2771.7	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #2	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1	2739.5	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #20	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(CCO)=CC=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	2782.6	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #3	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	2761.6	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #4	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	2740.6	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2792.6	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2778.9	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2793.5	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CCO)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2791.5	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CCO)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2800.6	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TMS,isomer #1	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1	2769.3	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CCO)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2821.8	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TMS,isomer #11	C[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	2768.9	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TMS,isomer #12	C[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	2791.3	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TMS,isomer #13	C[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	2756.4	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TMS,isomer #14	C[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	2766.2	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2803.5	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TMS,isomer #2	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	2778.1	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TMS,isomer #3	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	2769.1	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TMS,isomer #4	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	2778.5	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TMS,isomer #5	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	2791.0	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TMS,isomer #6	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	2768.0	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2806.3	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2827.9	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2813.9	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,5TMS,isomer #1	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	2810.7	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,5TMS,isomer #2	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	2834.3	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,5TMS,isomer #3	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	2805.1	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,5TMS,isomer #4	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	2802.1	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2842.5	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,5TMS,isomer #6	C[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	2810.5	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,6TMS,isomer #1	C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	2856.9	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCO)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3117.8	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1	3055.1	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	3064.4	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O)[C@H]1O	3052.9	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(CCO)=CC=C2O)O[C@H](C(=O)O)[C@H]1O	3061.1	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC(CCO)=CC=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3079.3	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1	3298.3	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3300.2	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3278.3	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3293.5	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3270.0	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3263.0	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(CCO)=CC=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3271.9	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3309.2	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCO)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3296.8	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CCO)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3303.7	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CCO)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3311.3	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1	3268.1	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1	3268.6	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	3280.4	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	3284.9	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1	3498.0	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CCO)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3505.3	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1	3484.7	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	3477.8	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	3494.5	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	3458.3	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	3479.0	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	3465.4	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3481.3	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3513.4	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3483.9	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1	3490.6	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(CCO)=CC=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3468.7	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	3504.4	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	3505.3	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3534.7	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3521.3	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3524.9	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(CCO)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3491.8	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CCO)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3513.4	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1	3686.1	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CCO)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3671.3	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	3646.2	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	3681.4	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	3645.8	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	3635.8	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3683.6	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	3682.4	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	3691.9	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	3662.4	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	3677.0	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	3664.4	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3670.8	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3704.6	Semi standard non polar	33892256
Hydroxytyrosol 3'-glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCO)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3670.7	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 - Hydroxytyrosol 3'-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxytyrosol 3'-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 3'-glucuronide 10V, Positive-QTOF	splash10-000i-0902000000-f69156ad1767435cc58b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 3'-glucuronide 20V, Positive-QTOF	splash10-052r-0900000000-83e06317d43cb71bbe77	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 3'-glucuronide 40V, Positive-QTOF	splash10-0a4i-0900000000-c4d53ea3768c21e4513a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 3'-glucuronide 10V, Negative-QTOF	splash10-00ba-0697000000-36d3f7d8379071ab7951	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 3'-glucuronide 20V, Negative-QTOF	splash10-00ei-1920000000-dd1df37a8f4b8472f269	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 3'-glucuronide 40V, Negative-QTOF	splash10-05a9-1920000000-d18e4d6d0a45cad3e9a1	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

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

FDB093722

KNApSAcK ID

Not Available

Chemspider ID

62906317

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101422215

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Hydroxytyrosol 3'-glucuronide (HMDB0240529)

MOL for HMDB0240529 (Hydroxytyrosol 3'-glucuronide)

3D MOL for HMDB0240529 (Hydroxytyrosol 3'-glucuronide)

3D SDF for HMDB0240529 (Hydroxytyrosol 3'-glucuronide)

3D-SDF for HMDB0240529 (Hydroxytyrosol 3'-glucuronide)

PDB for HMDB0240529 (Hydroxytyrosol 3'-glucuronide)

3D PDB for HMDB0240529 (Hydroxytyrosol 3'-glucuronide)

SMILES for HMDB0240529 (Hydroxytyrosol 3'-glucuronide)

INCHI for HMDB0240529 (Hydroxytyrosol 3'-glucuronide)

Structure for HMDB0240529 (Hydroxytyrosol 3'-glucuronide)

3D Structure for HMDB0240529 (Hydroxytyrosol 3'-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra