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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-10-11 17:13:58 UTC

Update Date

2022-03-07 03:18:19 UTC

HMDB ID

HMDB0240568

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Urolithin a 8-glucuronide

Description

Urolithin a 8-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. Urolithin a 8-glucuronide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Urolithin a 8-glucuronide.

Structure

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

<string xmlns="http://www.chemspider.com/">
  Mrv1652304222013462D          

 29 32  0  0  1  0            999 V2000
    5.4624   -2.3635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7492   -1.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359   -2.3635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0359   -3.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7492   -3.6096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4624   -3.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1843   -3.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492   -4.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -3.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -1.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -2.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843   -1.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8975   -2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6108   -1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3326   -2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3326   -3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -4.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3326   -4.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6108   -4.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6108   -3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8975   -3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8975   -4.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7591   -4.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809   -4.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809   -3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7591   -3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1942   -4.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  1  0  0  0
  6  7  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
M  END

HMDB0240568
     RDKit          3D
Urolithin a 8-glucuronide
 45 48  0  0  0  0  0  0  0  0999 V2000
   -3.2215   -2.4358   -0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -1.8704    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4699   -2.4257   -0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831   -0.6516    0.8923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1682   -0.1988    1.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412    0.2812    0.3081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3348   -0.6095   -0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -0.4391    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    0.6871    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102    0.8377    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -0.1768    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165   -1.3305   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.4844   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -2.3397   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -3.3831   -1.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -2.2250   -0.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -1.1352   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296   -1.0588    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    0.0767    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.1684    0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    1.1591    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    1.0811    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -0.0481    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    0.7507   -0.8924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3517    1.7011   -1.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    1.4735   -0.3395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0054    2.2204   -1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561    0.4151    0.2672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1509    0.9640    1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2868   -2.5279    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382   -0.9732    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    1.2033    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    1.5280    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    1.7493    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -2.3943   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9028   -1.9175   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247   -0.1580    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7099    2.0158    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353    1.9222    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976   -0.0470   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    2.5089   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911    2.1017    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475    3.0828   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8270   -0.0566   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667    1.9590    1.0956 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  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
  6 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  4  1  0
 13  8  1  0
 23 17  1  0
 23 11  1  0
  3 30  1  0
  4 31  1  1
  6 32  1  1
  9 33  1  0
 10 34  1  0
 13 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  6
 25 41  1  0
 26 42  1  1
 27 43  1  0
 28 44  1  6
 29 45  1  0
M  END

<string xmlns="http://www.chemspider.com/">
  Mrv1652304222013462D          

 29 32  0  0  1  0            999 V2000
    5.4624   -2.3635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7492   -1.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359   -2.3635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0359   -3.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7492   -3.6096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4624   -3.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1843   -3.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492   -4.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -3.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -1.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -2.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843   -1.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8975   -2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6108   -1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3326   -2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3326   -3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -4.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3326   -4.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6108   -4.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6108   -3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8975   -3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8975   -4.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7591   -4.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809   -4.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809   -3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7591   -3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1942   -4.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  1  0  0  0
  6  7  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240568

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)C(=O)OC2=C3C=CC(O)=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O10/c20-7-1-3-10-9-4-2-8(6-11(9)18(26)28-12(10)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m0/s1

> <INCHI_KEY>
QMPHAAMUHRNZSL-KSPMYQCISA-N

> <FORMULA>
C19H16O10

> <MOLECULAR_WEIGHT>
404.327

> <EXACT_MASS>
404.074346715

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.889452322913506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({3-hydroxy-6-oxo-6H-benzo[c]chromen-8-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.37040324266666635

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.710984008220984

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0644439291467265

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267633008234

> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

> <JCHEM_REFRACTIVITY>
92.91270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({3-hydroxy-6-oxobenzo[c]chromen-8-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240568
     RDKit          3D
Urolithin a 8-glucuronide
 45 48  0  0  0  0  0  0  0  0999 V2000
   -3.2215   -2.4358   -0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -1.8704    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4699   -2.4257   -0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831   -0.6516    0.8923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1682   -0.1988    1.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412    0.2812    0.3081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3348   -0.6095   -0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -0.4391    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    0.6871    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102    0.8377    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -0.1768    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165   -1.3305   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.4844   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -2.3397   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -3.3831   -1.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -2.2250   -0.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -1.1352   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296   -1.0588    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    0.0767    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.1684    0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    1.1591    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    1.0811    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -0.0481    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    0.7507   -0.8924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3517    1.7011   -1.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    1.4735   -0.3395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0054    2.2204   -1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561    0.4151    0.2672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1509    0.9640    1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2868   -2.5279    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382   -0.9732    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    1.2033    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    1.5280    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    1.7493    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -2.3943   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9028   -1.9175   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247   -0.1580    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7099    2.0158    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353    1.9222    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976   -0.0470   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    2.5089   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911    2.1017    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475    3.0828   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8270   -0.0566   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667    1.9590    1.0956 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  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
  6 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  4  1  0
 13  8  1  0
 23 17  1  0
 23 11  1  0
  3 30  1  0
  4 31  1  1
  6 32  1  1
  9 33  1  0
 10 34  1  0
 13 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  6
 25 41  1  0
 26 42  1  1
 27 43  1  0
 28 44  1  6
 29 45  1  0
M  END

HEADER    PROTEIN                                 22-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: <string xmlns="http://www.chemspider.com/">       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-20         0                                  
HETATM    1  C   UNK     0      10.197  -4.412   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.865  -3.642   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.534  -4.412   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.534  -5.968   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.865  -6.738   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.197  -5.968   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.544  -6.738   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.865  -8.278   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.186  -6.738   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.186  -3.642   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.186  -2.102   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.855  -4.412   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      11.544  -3.642   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.875  -4.412   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.207  -3.642   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.554  -4.412   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.554  -5.968   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.886  -6.738   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.886  -8.278   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.554  -9.048   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.207  -8.278   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.207  -6.738   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.875  -5.968   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.875  -9.048   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      18.217  -9.048   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.564  -8.278   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.564  -6.738   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.217  -5.968   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.896  -9.048   0.000  0.00  0.00           O+0
CONECT    1    2    6   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    3   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    1   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   17   21   23                                                  
CONECT   23   14   22                                                       
CONECT   24   21                                                            
CONECT   25   19   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   18   27                                                       
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0240568
HETATM    1  O1  UNL     1      -3.222  -2.436  -0.241  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.302  -1.870   0.052  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.470  -2.426  -0.444  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.383  -0.652   0.892  1.00  0.00           C  
HETATM    5  O3  UNL     1      -3.168  -0.199   1.319  1.00  0.00           O  
HETATM    6  C3  UNL     1      -2.341   0.281   0.308  1.00  0.00           C  
HETATM    7  O4  UNL     1      -1.335  -0.610  -0.037  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.023  -0.439   0.081  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.617   0.687   0.580  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.010   0.838   0.691  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.814  -0.177   0.286  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.216  -1.330  -0.225  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.855  -1.484  -0.336  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.089  -2.340  -0.625  1.00  0.00           C  
HETATM   15  O5  UNL     1       2.535  -3.383  -1.088  1.00  0.00           O  
HETATM   16  O6  UNL     1       4.389  -2.225  -0.533  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.949  -1.135  -0.050  1.00  0.00           C  
HETATM   18  C12 UNL     1       6.330  -1.059   0.028  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.920   0.077   0.532  1.00  0.00           C  
HETATM   20  O7  UNL     1       8.308   0.168   0.617  1.00  0.00           O  
HETATM   21  C14 UNL     1       6.176   1.159   0.967  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.802   1.081   0.888  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.190  -0.048   0.387  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.147   0.751  -0.892  1.00  0.00           C  
HETATM   25  O8  UNL     1      -2.352   1.701  -1.572  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.358   1.473  -0.339  1.00  0.00           C  
HETATM   27  O9  UNL     1      -5.005   2.220  -1.316  1.00  0.00           O  
HETATM   28  C19 UNL     1      -5.256   0.415   0.267  1.00  0.00           C  
HETATM   29  O10 UNL     1      -6.151   0.964   1.172  1.00  0.00           O  
HETATM   30  H1  UNL     1      -6.287  -2.528   0.177  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.938  -0.973   1.824  1.00  0.00           H  
HETATM   32  H3  UNL     1      -1.891   1.203   0.716  1.00  0.00           H  
HETATM   33  H4  UNL     1       0.025   1.528   0.918  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.408   1.749   1.092  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.423  -2.394  -0.738  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.903  -1.918  -0.318  1.00  0.00           H  
HETATM   37  H8  UNL     1       8.725  -0.158   1.480  1.00  0.00           H  
HETATM   38  H9  UNL     1       6.710   2.016   1.350  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.235   1.922   1.227  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.398  -0.047  -1.590  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.216   2.509  -0.996  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.991   2.102   0.505  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.548   3.083  -1.394  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.827  -0.057  -0.558  1.00  0.00           H  
HETATM   45  H16 UNL     1      -6.067   1.959   1.096  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   30
CONECT    4    5   28   31
CONECT    5    6
CONECT    6    7   24   32
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   33
CONECT   10   11   11   34
CONECT   11   12   23
CONECT   12   13   13   14
CONECT   13   35
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   36
CONECT   19   20   21   21
CONECT   20   37
CONECT   21   22   38
CONECT   22   23   23   39
CONECT   24   25   26   40
CONECT   25   41
CONECT   26   27   28   42
CONECT   27   43
CONECT   28   29   44
CONECT   29   45
END

HMDB0240568
     RDKit          3D
Urolithin a 8-glucuronide
 45 48  0  0  0  0  0  0  0  0999 V2000
   -3.2215   -2.4358   -0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -1.8704    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4699   -2.4257   -0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831   -0.6516    0.8923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1682   -0.1988    1.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412    0.2812    0.3081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3348   -0.6095   -0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -0.4391    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    0.6871    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102    0.8377    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -0.1768    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165   -1.3305   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.4844   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -2.3397   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -3.3831   -1.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -2.2250   -0.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -1.1352   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296   -1.0588    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    0.0767    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.1684    0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    1.1591    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    1.0811    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -0.0481    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    0.7507   -0.8924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3517    1.7011   -1.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    1.4735   -0.3395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0054    2.2204   -1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561    0.4151    0.2672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1509    0.9640    1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2868   -2.5279    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382   -0.9732    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    1.2033    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    1.5280    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    1.7493    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -2.3943   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9028   -1.9175   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247   -0.1580    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7099    2.0158    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353    1.9222    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976   -0.0470   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    2.5089   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911    2.1017    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475    3.0828   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8270   -0.0566   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667    1.9590    1.0956 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  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
  6 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  4  1  0
 13  8  1  0
 23 17  1  0
 23 11  1  0
  3 30  1  0
  4 31  1  1
  6 32  1  1
  9 33  1  0
 10 34  1  0
 13 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  6
 25 41  1  0
 26 42  1  1
 27 43  1  0
 28 44  1  6
 29 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Urolithin a 8-O-beta-D-glucuronide	ChEBI
Urolithin a 8-O-beta-glucuronide	ChEBI
Urolithin a 8-O-b-D-glucuronide	Generator
Urolithin a 8-O-β-D-glucuronide	Generator
Urolithin a 8-O-b-glucuronide	Generator
Urolithin a 8-O-β-glucuronide	Generator
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)oxyoxane-2-carboxylic acid	HMDB
3-Hydroxy-urolithin-8-glucuronide	HMDB

Chemical Formula

C₁₉H₁₆O₁₀

Average Molecular Weight

404.327

Monoisotopic Molecular Weight

404.074346715

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({3-hydroxy-6-oxo-6H-benzo[c]chromen-8-yl}oxy)oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({3-hydroxy-6-oxobenzo[c]chromen-8-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=CC3=C(C=C2)C2=C(OC3=O)C=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C19H16O10/c20-7-1-3-10-9-4-2-8(6-11(9)18(26)28-12(10)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m0/s1

InChI Key

QMPHAAMUHRNZSL-KSPMYQCISA-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
Coumarin
Isocoumarin
O-glycosyl compound
2-benzopyran
1-benzopyran
Benzopyran
Pyranone
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Heteroaromatic compound
Secondary alcohol
Lactone
Polyol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Acetal
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.55	ALOGPS
logP	0.37	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.91 m³·mol⁻¹	ChemAxon
Polarizability	37.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	182.455	30932474
DeepCCS	[M-H]-	180.535	30932474
DeepCCS	[M-2H]-	213.859	30932474
DeepCCS	[M+Na]+	188.96	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Urolithin a 8-glucuronide	[H][C@@]1(OC2=CC3=C(C=C2)C2=C(OC3=O)C=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	5064.4	Standard polar	33892256
Urolithin a 8-glucuronide	[H][C@@]1(OC2=CC3=C(C=C2)C2=C(OC3=O)C=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	3507.6	Standard non polar	33892256
Urolithin a 8-glucuronide	[H][C@@]1(OC2=CC3=C(C=C2)C2=C(OC3=O)C=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	3988.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Urolithin a 8-glucuronide,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=CC=C12	3814.9	Semi standard non polar	33892256
Urolithin a 8-glucuronide,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	3739.9	Semi standard non polar	33892256
Urolithin a 8-glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O)[C@H]1O	3757.6	Semi standard non polar	33892256
Urolithin a 8-glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)O[C@H](C(=O)O)[C@H]1O	3746.2	Semi standard non polar	33892256
Urolithin a 8-glucuronide,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3759.6	Semi standard non polar	33892256
Urolithin a 8-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	3731.0	Semi standard non polar	33892256
Urolithin a 8-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=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@@H]1O[Si](C)(C)C	3644.9	Semi standard non polar	33892256
Urolithin a 8-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=CC=C12	3684.7	Semi standard non polar	33892256
Urolithin a 8-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=CC=C12	3679.4	Semi standard non polar	33892256
Urolithin a 8-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=CC=C12	3678.2	Semi standard non polar	33892256
Urolithin a 8-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3664.5	Semi standard non polar	33892256
Urolithin a 8-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3650.8	Semi standard non polar	33892256
Urolithin a 8-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3675.4	Semi standard non polar	33892256
Urolithin a 8-glucuronide,2TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	3661.2	Semi standard non polar	33892256
Urolithin a 8-glucuronide,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C	3643.4	Semi standard non polar	33892256
Urolithin a 8-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3706.0	Semi standard non polar	33892256
Urolithin a 8-glucuronide,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3639.7	Semi standard non polar	33892256
Urolithin a 8-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3690.9	Semi standard non polar	33892256
Urolithin a 8-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3712.5	Semi standard non polar	33892256
Urolithin a 8-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=CC=C12	3658.2	Semi standard non polar	33892256
Urolithin a 8-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=CC=C12	3673.3	Semi standard non polar	33892256
Urolithin a 8-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=CC=C12	3662.8	Semi standard non polar	33892256
Urolithin a 8-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3653.8	Semi standard non polar	33892256
Urolithin a 8-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3667.5	Semi standard non polar	33892256
Urolithin a 8-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3656.2	Semi standard non polar	33892256
Urolithin a 8-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3720.6	Semi standard non polar	33892256
Urolithin a 8-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3733.5	Semi standard non polar	33892256
Urolithin a 8-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3718.4	Semi standard non polar	33892256
Urolithin a 8-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=CC=C12	3704.4	Semi standard non polar	33892256
Urolithin a 8-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3687.5	Semi standard non polar	33892256
Urolithin a 8-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3776.6	Semi standard non polar	33892256
Urolithin a 8-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=CC=C12	4091.1	Semi standard non polar	33892256
Urolithin a 8-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4053.9	Semi standard non polar	33892256
Urolithin a 8-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O)[C@H]1O	4004.9	Semi standard non polar	33892256
Urolithin a 8-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)O[C@H](C(=O)O)[C@H]1O	4003.0	Semi standard non polar	33892256
Urolithin a 8-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4031.4	Semi standard non polar	33892256
Urolithin a 8-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4257.8	Semi standard non polar	33892256
Urolithin a 8-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=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@@H]1O[Si](C)(C)C(C)(C)C	4147.6	Semi standard non polar	33892256
Urolithin a 8-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=CC=C12	4245.2	Semi standard non polar	33892256
Urolithin a 8-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=CC=C12	4241.4	Semi standard non polar	33892256
Urolithin a 8-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=CC=C12	4255.9	Semi standard non polar	33892256
Urolithin a 8-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4200.1	Semi standard non polar	33892256
Urolithin a 8-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4159.0	Semi standard non polar	33892256
Urolithin a 8-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4203.7	Semi standard non polar	33892256
Urolithin a 8-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4152.7	Semi standard non polar	33892256
Urolithin a 8-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4129.5	Semi standard non polar	33892256
Urolithin a 8-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4446.9	Semi standard non polar	33892256
Urolithin a 8-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=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4312.3	Semi standard non polar	33892256
Urolithin a 8-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4425.6	Semi standard non polar	33892256
Urolithin a 8-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4443.6	Semi standard non polar	33892256
Urolithin a 8-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[C@@H]3O[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]3O)=CC=C12	4414.9	Semi standard non polar	33892256
Urolithin a 8-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=CC=C12	4445.4	Semi standard non polar	33892256
Urolithin a 8-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=CC=C12	4434.8	Semi standard non polar	33892256
Urolithin a 8-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4333.0	Semi standard non polar	33892256
Urolithin a 8-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4366.4	Semi standard non polar	33892256
Urolithin a 8-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4329.8	Semi standard non polar	33892256
Urolithin a 8-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4583.3	Semi standard non polar	33892256
Urolithin a 8-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4625.2	Semi standard non polar	33892256
Urolithin a 8-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4578.2	Semi standard non polar	33892256
Urolithin a 8-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=CC(O[C@@H]3O[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]3O[Si](C)(C)C(C)(C)C)=CC=C12	4584.6	Semi standard non polar	33892256
Urolithin a 8-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O)=CC=C23)[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	4517.3	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 - Urolithin a 8-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin a 8-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 - Urolithin a 8-glucuronide 10V, Positive-QTOF	splash10-0a6r-0183900000-5ef5c98668ed71666240	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin a 8-glucuronide 20V, Positive-QTOF	splash10-004i-0091000000-0c115204016d8e25f34a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin a 8-glucuronide 40V, Positive-QTOF	splash10-004i-1192000000-a2c82418f94cdb7aede5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin a 8-glucuronide 10V, Negative-QTOF	splash10-004i-0090100000-70bbabf8cb206dad5a0e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin a 8-glucuronide 20V, Negative-QTOF	splash10-004i-0090000000-07a300734f6fe735fdd8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin a 8-glucuronide 40V, Negative-QTOF	splash10-004i-1590000000-63e740eff39b511a2bce	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093767

KNApSAcK ID

Not Available

Chemspider ID

64808348

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131708293

PDB ID

Not Available

ChEBI ID

89554

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 Urolithin a 8-glucuronide (HMDB0240568)

MOL for HMDB0240568 (Urolithin a 8-glucuronide)

3D MOL for HMDB0240568 (Urolithin a 8-glucuronide)

3D SDF for HMDB0240568 (Urolithin a 8-glucuronide)

3D-SDF for HMDB0240568 (Urolithin a 8-glucuronide)

PDB for HMDB0240568 (Urolithin a 8-glucuronide)

3D PDB for HMDB0240568 (Urolithin a 8-glucuronide)

SMILES for HMDB0240568 (Urolithin a 8-glucuronide)

INCHI for HMDB0240568 (Urolithin a 8-glucuronide)

Structure for HMDB0240568 (Urolithin a 8-glucuronide)

3D Structure for HMDB0240568 (Urolithin a 8-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra