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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 16:59:00 UTC

Update Date

2022-03-07 03:18:19 UTC

HMDB ID

HMDB0240563

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tyrosol glucuronide

Description

Tyrosol 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 Tyrosol glucuronide.

Structure

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


  Mrv1652310111918592D          

 27 28  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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  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    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    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
   -1.4289    4.9500    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
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  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  6  1  0  0  0  0
  9 16  1  6  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 14 21  1  6  0  0  0
 22 12  1  0  0  0  0
 22 14  1  0  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
M  END

HMDB0240563
     RDKit          3D
Tyrosol glucuronide
 40 41  0  0  0  0  0  0  0  0999 V2000
   -5.4251   -1.3980    1.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -1.5938    1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -2.9029    1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399   -0.5036    1.1683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2156   -1.0482    0.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312   -0.1418    0.0727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2420   -0.8531   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -0.6385   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -1.4943   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -1.3361   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -0.3314    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425   -0.1807    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414    0.7484   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090    0.2237   -1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.5177    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427    0.3634    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    0.4906   -1.1133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2292    1.1622   -1.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    1.3743   -0.4893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8824    2.0263   -1.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564    0.4724    0.2708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8581    1.2963    1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -3.1915    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    0.0154    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    0.6785    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -2.2859   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097   -2.0353   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052    0.2832    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234   -1.1867    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126    1.7173   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    0.8468   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    0.5793   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    1.2922    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    1.0503    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334   -0.3476   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    0.9892   -2.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    2.0792    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7499    2.3160   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -0.0926   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104    1.0393    0.9926 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  4  1  0
 16  8  1  0
  3 23  1  0
  4 24  1  1
  6 25  1  1
  9 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  6
 18 36  1  0
 19 37  1  1
 20 38  1  0
 21 39  1  6
 22 40  1  0
M  END


  Mrv1652310111918592D          

 27 28  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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  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    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    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
   -1.4289    4.9500    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
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  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  6  1  0  0  0  0
  9 16  1  6  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 14 21  1  6  0  0  0
 22 12  1  0  0  0  0
 22 14  1  0  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240563

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O8/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14-18H,5-6H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1

> <INCHI_KEY>
HEIHXCBRTPYOMU-BYNIDDHOSA-N

> <FORMULA>
C14H18O8

> <MOLECULAR_WEIGHT>
314.29

> <EXACT_MASS>
314.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.482836935363338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-0.756801623333333

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216731703701033

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2753484531610715

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4044069330392652

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
71.6216

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240563
     RDKit          3D
Tyrosol glucuronide
 40 41  0  0  0  0  0  0  0  0999 V2000
   -5.4251   -1.3980    1.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -1.5938    1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -2.9029    1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399   -0.5036    1.1683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2156   -1.0482    0.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312   -0.1418    0.0727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2420   -0.8531   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -0.6385   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -1.4943   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -1.3361   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -0.3314    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425   -0.1807    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414    0.7484   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090    0.2237   -1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.5177    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427    0.3634    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    0.4906   -1.1133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2292    1.1622   -1.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    1.3743   -0.4893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8824    2.0263   -1.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564    0.4724    0.2708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8581    1.2963    1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -3.1915    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    0.0154    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    0.6785    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -2.2859   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097   -2.0353   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052    0.2832    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234   -1.1867    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126    1.7173   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    0.8468   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    0.5793   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    1.2922    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    1.0503    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334   -0.3476   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    0.9892   -2.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    2.0792    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7499    2.3160   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -0.0926   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104    1.0393    0.9926 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  4  1  0
 16  8  1  0
  3 23  1  0
  4 24  1  1
  6 25  1  1
  9 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  6
 18 36  1  0
 19 37  1  1
 20 38  1  0
 21 39  1  6
 22 40  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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0      -0.000  12.320   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.001  10.010   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.667   7.700   0.000  0.00  0.00           H+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5   15                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    4   21                                                  
CONECT    9   10   11   16   23                                             
CONECT   10    9   12   17   24                                             
CONECT   11    9   14   18   25                                             
CONECT   12   10   13   22   26                                             
CONECT   13   12   19   20                                                  
CONECT   14   11   21   22   27                                             
CONECT   15    6                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   13                                                            
CONECT   20   13                                                            
CONECT   21    8   14                                                       
CONECT   22   12   14                                                       
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   14                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0240563
HETATM    1  O1  UNL     1      -5.425  -1.398   1.987  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.293  -1.594   1.480  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.941  -2.903   1.208  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.340  -0.504   1.168  1.00  0.00           C  
HETATM    5  O3  UNL     1      -2.216  -1.048   0.633  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.331  -0.142   0.073  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.242  -0.853  -0.430  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.088  -0.638  -0.190  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.986  -1.494  -0.817  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.339  -1.336  -0.621  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.779  -0.331   0.194  1.00  0.00           C  
HETATM   12  C8  UNL     1       5.243  -0.181   0.390  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.841   0.748  -0.646  1.00  0.00           C  
HETATM   14  O5  UNL     1       5.609   0.224  -1.898  1.00  0.00           O  
HETATM   15  C10 UNL     1       2.918   0.518   0.817  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.543   0.363   0.623  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.069   0.491  -1.113  1.00  0.00           C  
HETATM   18  O6  UNL     1      -1.229   1.162  -1.958  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.135   1.374  -0.489  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.882   2.026  -1.468  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.056   0.472   0.271  1.00  0.00           C  
HETATM   22  O8  UNL     1      -4.858   1.296   1.093  1.00  0.00           O  
HETATM   23  H1  UNL     1      -3.014  -3.192   0.915  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.149   0.015   2.154  1.00  0.00           H  
HETATM   25  H3  UNL     1      -1.061   0.679   0.733  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.626  -2.286  -1.459  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.010  -2.035  -1.136  1.00  0.00           H  
HETATM   28  H6  UNL     1       5.405   0.283   1.394  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.723  -1.187   0.316  1.00  0.00           H  
HETATM   30  H8  UNL     1       5.313   1.717  -0.558  1.00  0.00           H  
HETATM   31  H9  UNL     1       6.920   0.847  -0.422  1.00  0.00           H  
HETATM   32  H10 UNL     1       4.755   0.579  -2.235  1.00  0.00           H  
HETATM   33  H11 UNL     1       3.322   1.292   1.449  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.887   1.050   1.129  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.633  -0.348  -1.611  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.541   0.989  -2.893  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.641   2.079   0.214  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.750   2.316  -1.065  1.00  0.00           H  
HETATM   39  H17 UNL     1      -4.688  -0.093  -0.428  1.00  0.00           H  
HETATM   40  H18 UNL     1      -5.810   1.039   0.993  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
CONECT    4    5   21   24
CONECT    5    6
CONECT    6    7   17   25
CONECT    7    8
CONECT    8    9    9   16
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   12   15
CONECT   12   13   28   29
CONECT   13   14   30   31
CONECT   14   32
CONECT   15   16   16   33
CONECT   16   34
CONECT   17   18   19   35
CONECT   18   36
CONECT   19   20   21   37
CONECT   20   38
CONECT   21   22   39
CONECT   22   40
END

HMDB0240563
     RDKit          3D
Tyrosol glucuronide
 40 41  0  0  0  0  0  0  0  0999 V2000
   -5.4251   -1.3980    1.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -1.5938    1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -2.9029    1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399   -0.5036    1.1683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2156   -1.0482    0.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312   -0.1418    0.0727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2420   -0.8531   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -0.6385   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -1.4943   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -1.3361   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -0.3314    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425   -0.1807    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414    0.7484   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090    0.2237   -1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.5177    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427    0.3634    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    0.4906   -1.1133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2292    1.1622   -1.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    1.3743   -0.4893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8824    2.0263   -1.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564    0.4724    0.2708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8581    1.2963    1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -3.1915    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    0.0154    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    0.6785    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -2.2859   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097   -2.0353   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052    0.2832    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234   -1.1867    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126    1.7173   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    0.8468   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    0.5793   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    1.2922    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    1.0503    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334   -0.3476   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    0.9892   -2.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    2.0792    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7499    2.3160   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -0.0926   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104    1.0393    0.9926 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  4  1  0
 16  8  1  0
  3 23  1  0
  4 24  1  1
  6 25  1  1
  9 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  6
 18 36  1  0
 19 37  1  1
 20 38  1  0
 21 39  1  6
 22 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₈O₈

Average Molecular Weight

314.29

Monoisotopic Molecular Weight

314.10016754

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H18O8/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14-18H,5-6H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1

InChI Key

HEIHXCBRTPYOMU-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
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Monosaccharide
Oxane
Pyran
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Primary alcohol
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.88	ALOGPS
logP	-0.76	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.62 m³·mol⁻¹	ChemAxon
Polarizability	30.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	167.921	30932474
DeepCCS	[M-H]-	164.807	30932474
DeepCCS	[M-2H]-	199.555	30932474
DeepCCS	[M+Na]+	175.237	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyrosol glucuronide	[H][C@@]1(OC2=CC=C(CCO)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4002.7	Standard polar	33892256
Tyrosol glucuronide	[H][C@@]1(OC2=CC=C(CCO)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	2840.4	Standard non polar	33892256
Tyrosol glucuronide	[H][C@@]1(OC2=CC=C(CCO)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	2783.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyrosol glucuronide,1TMS,isomer #1	C[Si](C)(C)OCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1	2630.2	Semi standard non polar	33892256
Tyrosol glucuronide,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	2641.4	Semi standard non polar	33892256
Tyrosol glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O)[C@H]1O	2659.2	Semi standard non polar	33892256
Tyrosol glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(CCO)C=C2)O[C@H](C(=O)O)[C@H]1O	2653.3	Semi standard non polar	33892256
Tyrosol glucuronide,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(CCO)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2662.0	Semi standard non polar	33892256
Tyrosol glucuronide,2TMS,isomer #1	C[Si](C)(C)OCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1	2613.0	Semi standard non polar	33892256
Tyrosol glucuronide,2TMS,isomer #10	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCO)C=C2)[C@@H]1O[Si](C)(C)C	2658.2	Semi standard non polar	33892256
Tyrosol glucuronide,2TMS,isomer #2	C[Si](C)(C)OCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	2626.3	Semi standard non polar	33892256
Tyrosol glucuronide,2TMS,isomer #3	C[Si](C)(C)OCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	2632.3	Semi standard non polar	33892256
Tyrosol glucuronide,2TMS,isomer #4	C[Si](C)(C)OCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	2631.2	Semi standard non polar	33892256
Tyrosol glucuronide,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2636.4	Semi standard non polar	33892256
Tyrosol glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2640.2	Semi standard non polar	33892256
Tyrosol glucuronide,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2646.2	Semi standard non polar	33892256
Tyrosol glucuronide,2TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	2651.6	Semi standard non polar	33892256
Tyrosol glucuronide,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	2658.7	Semi standard non polar	33892256
Tyrosol glucuronide,3TMS,isomer #1	C[Si](C)(C)OCCC1=CC=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)C=C1	2630.2	Semi standard non polar	33892256
Tyrosol glucuronide,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(CCO)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	2672.4	Semi standard non polar	33892256
Tyrosol glucuronide,3TMS,isomer #2	C[Si](C)(C)OCCC1=CC=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)C=C1	2630.5	Semi standard non polar	33892256
Tyrosol glucuronide,3TMS,isomer #3	C[Si](C)(C)OCCC1=CC=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)C=C1	2629.9	Semi standard non polar	33892256
Tyrosol glucuronide,3TMS,isomer #4	C[Si](C)(C)OCCC1=CC=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)C=C1	2642.7	Semi standard non polar	33892256
Tyrosol glucuronide,3TMS,isomer #5	C[Si](C)(C)OCCC1=CC=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)C=C1	2650.2	Semi standard non polar	33892256
Tyrosol glucuronide,3TMS,isomer #6	C[Si](C)(C)OCCC1=CC=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)C=C1	2644.3	Semi standard non polar	33892256
Tyrosol glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2654.8	Semi standard non polar	33892256
Tyrosol glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2665.8	Semi standard non polar	33892256
Tyrosol glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2655.5	Semi standard non polar	33892256
Tyrosol glucuronide,4TMS,isomer #1	C[Si](C)(C)OCCC1=CC=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)C=C1	2661.9	Semi standard non polar	33892256
Tyrosol glucuronide,4TMS,isomer #2	C[Si](C)(C)OCCC1=CC=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)C=C1	2678.6	Semi standard non polar	33892256
Tyrosol glucuronide,4TMS,isomer #3	C[Si](C)(C)OCCC1=CC=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)C=C1	2662.3	Semi standard non polar	33892256
Tyrosol glucuronide,4TMS,isomer #4	C[Si](C)(C)OCCC1=CC=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)C=C1	2658.6	Semi standard non polar	33892256
Tyrosol glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2695.9	Semi standard non polar	33892256
Tyrosol glucuronide,5TMS,isomer #1	C[Si](C)(C)OCCC1=CC=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)C=C1	2707.6	Semi standard non polar	33892256
Tyrosol glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1	2889.5	Semi standard non polar	33892256
Tyrosol glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	2910.6	Semi standard non polar	33892256
Tyrosol glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O)[C@H]1O	2906.4	Semi standard non polar	33892256
Tyrosol glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(CCO)C=C2)O[C@H](C(=O)O)[C@H]1O	2907.9	Semi standard non polar	33892256
Tyrosol glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(CCO)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2922.4	Semi standard non polar	33892256
Tyrosol glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC=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)C=C1	3139.9	Semi standard non polar	33892256
Tyrosol glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCO)C=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	3156.7	Semi standard non polar	33892256
Tyrosol glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCC1=CC=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)C=C1	3141.7	Semi standard non polar	33892256
Tyrosol glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCC1=CC=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)C=C1	3147.8	Semi standard non polar	33892256
Tyrosol glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCC1=CC=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)C=C1	3145.4	Semi standard non polar	33892256
Tyrosol glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3175.2	Semi standard non polar	33892256
Tyrosol glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3171.3	Semi standard non polar	33892256
Tyrosol glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3177.3	Semi standard non polar	33892256
Tyrosol glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3151.5	Semi standard non polar	33892256
Tyrosol glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3151.0	Semi standard non polar	33892256
Tyrosol glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC=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)C=C1	3371.8	Semi standard non polar	33892256
Tyrosol glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C(CCO)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3348.7	Semi standard non polar	33892256
Tyrosol glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCC1=CC=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)C=C1	3362.1	Semi standard non polar	33892256
Tyrosol glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCC1=CC=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)C=C1	3374.2	Semi standard non polar	33892256
Tyrosol glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCC1=CC=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)C=C1	3344.1	Semi standard non polar	33892256
Tyrosol glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCC1=CC=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)C=C1	3357.2	Semi standard non polar	33892256
Tyrosol glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCC1=CC=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)C=C1	3354.9	Semi standard non polar	33892256
Tyrosol glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3355.6	Semi standard non polar	33892256
Tyrosol glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3381.5	Semi standard non polar	33892256
Tyrosol glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCO)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3353.5	Semi standard non polar	33892256
Tyrosol glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC=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)C=C1	3527.7	Semi standard non polar	33892256
Tyrosol glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCC1=CC=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)C=C1	3565.7	Semi standard non polar	33892256
Tyrosol glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCC1=CC=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)C=C1	3531.4	Semi standard non polar	33892256
Tyrosol glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCC1=CC=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)C=C1	3526.0	Semi standard non polar	33892256
Tyrosol glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCO)C=C2)[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	3567.5	Semi standard non polar	33892256
Tyrosol glucuronide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC=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[Si](C)(C)C(C)(C)C)C=C1	3750.0	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 - Tyrosol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosol 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 - Tyrosol glucuronide 10V, Negative-QTOF	splash10-02di-0901000000-02baeb818ff80b0a6896	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosol glucuronide 20V, Negative-QTOF	splash10-014i-0900000000-f2ac69d4ba2c4c0302f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosol glucuronide 40V, Negative-QTOF	splash10-014i-3900000000-40ff6ac48928b9af7318	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosol glucuronide 10V, Positive-QTOF	splash10-00di-1900000000-a6ac06c12cee385379d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosol glucuronide 20V, Positive-QTOF	splash10-00dj-1931000000-3274b45ca8ba867b0d89	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosol glucuronide 40V, Positive-QTOF	splash10-052f-7920000000-f3f87a10477ffd3b9f49	2021-09-23	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

FDB093762

KNApSAcK ID

Not Available

Chemspider ID

76778017

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102186807

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)

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General References

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Showing metabocard for Tyrosol glucuronide (HMDB0240563)

MOL for HMDB0240563 (Tyrosol glucuronide)

3D MOL for HMDB0240563 (Tyrosol glucuronide)

3D SDF for HMDB0240563 (Tyrosol glucuronide)

3D-SDF for HMDB0240563 (Tyrosol glucuronide)

PDB for HMDB0240563 (Tyrosol glucuronide)

3D PDB for HMDB0240563 (Tyrosol glucuronide)

SMILES for HMDB0240563 (Tyrosol glucuronide)

INCHI for HMDB0240563 (Tyrosol glucuronide)

Structure for HMDB0240563 (Tyrosol glucuronide)

3D Structure for HMDB0240563 (Tyrosol glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra