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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-10-11 17:08:48 UTC

Update Date

2022-03-07 03:18:19 UTC

HMDB ID

HMDB0240566

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Urolithin a 3-glucuronide

Description

Urolithin a 3-glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Urolithin a 3-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 3-glucuronide.

Structure

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


  Mrv1652310111919082D          

 34 37  0  0  1  0            999 V2000
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -2.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4586   -2.9684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4586   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6336   -2.9684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2211   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 17  1  1  0  0  0
 18 11  1  0  0  0  0
 19 15  1  0  0  0  0
 20  7  1  0  0  0  0
 13 21  1  6  0  0  0
 14 22  1  1  0  0  0
 15 23  1  1  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27  8  1  0  0  0  0
 19 27  1  6  0  0  0
 28 12  1  0  0  0  0
 28 18  1  0  0  0  0
 29 16  1  0  0  0  0
 29 19  1  0  0  0  0
 13 30  1  1  0  0  0
 14 31  1  6  0  0  0
 15 32  1  6  0  0  0
 16 33  1  1  0  0  0
 19 34  1  1  0  0  0
M  END

HMDB0240566
     RDKit          3D
Urolithin a 3-glucuronide
 45 48  0  0  0  0  0  0  0  0999 V2000
   -6.2898    2.5989    0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0658    2.6039    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    3.7332    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4351    1.3809   -0.1622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1203    1.6217   -0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    0.5445   -0.8190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4270    0.1640    0.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622    0.0910   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    0.3934   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    0.2870   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -0.1295   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   -0.4476    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.3239    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -0.8501    2.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342   -0.9852    2.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286   -1.3698    3.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811   -0.6893    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455   -0.8210    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092   -0.5287    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1775   -0.6847    0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026   -0.1082   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    0.0376   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -0.2587   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -0.6942   -1.1185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9379   -0.5786   -2.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -1.0120    0.0990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2869   -1.7278    1.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746    0.1850    0.7301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0552    0.0121    0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819    4.0510   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9865    1.1570   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    0.8261   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    0.7239   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    0.5348   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -0.5790    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4858   -1.1558    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5707   -1.5970    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033    0.1166   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755    0.3685   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -1.5327   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172   -1.4359   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432   -1.7076   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116   -2.2624    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269    0.3653    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4370   -0.3170   -0.0392 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  1  0
 15 16  2  0
 15 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  6
  6 32  1  6
  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  6
 27 43  1  0
 28 44  1  1
 29 45  1  0
M  END


  Mrv1652310111919082D          

 34 37  0  0  1  0            999 V2000
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -2.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4586   -2.9684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4586   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6336   -2.9684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2211   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 17  1  1  0  0  0
 18 11  1  0  0  0  0
 19 15  1  0  0  0  0
 20  7  1  0  0  0  0
 13 21  1  6  0  0  0
 14 22  1  1  0  0  0
 15 23  1  1  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27  8  1  0  0  0  0
 19 27  1  6  0  0  0
 28 12  1  0  0  0  0
 28 18  1  0  0  0  0
 29 16  1  0  0  0  0
 29 19  1  0  0  0  0
 13 30  1  1  0  0  0
 14 31  1  6  0  0  0
 15 32  1  6  0  0  0
 16 33  1  1  0  0  0
 19 34  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240566

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=CC3=C(C=C2)C2=C(C=C(O)C=C2)C(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)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>
KXBXNRJGUDTJQS-KSPMYQCISA-N

> <FORMULA>
C19H16O10

> <MOLECULAR_WEIGHT>
404.327

> <EXACT_MASS>
404.074346715

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.96360989720999

> <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-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.37040324266666635

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.365374077490717

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.190167948661028

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697279613

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
92.91269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240566
     RDKit          3D
Urolithin a 3-glucuronide
 45 48  0  0  0  0  0  0  0  0999 V2000
   -6.2898    2.5989    0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0658    2.6039    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    3.7332    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4351    1.3809   -0.1622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1203    1.6217   -0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    0.5445   -0.8190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4270    0.1640    0.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622    0.0910   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    0.3934   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    0.2870   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -0.1295   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   -0.4476    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.3239    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -0.8501    2.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342   -0.9852    2.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286   -1.3698    3.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811   -0.6893    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455   -0.8210    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092   -0.5287    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1775   -0.6847    0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026   -0.1082   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    0.0376   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -0.2587   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -0.6942   -1.1185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9379   -0.5786   -2.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -1.0120    0.0990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2869   -1.7278    1.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746    0.1850    0.7301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0552    0.0121    0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819    4.0510   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9865    1.1570   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    0.8261   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    0.7239   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    0.5348   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -0.5790    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4858   -1.1558    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5707   -1.5970    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033    0.1166   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755    0.3685   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -1.5327   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172   -1.4359   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432   -1.7076   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116   -2.2624    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269    0.3653    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4370   -0.3170   -0.0392 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  1  0
 15 16  2  0
 15 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  6
  6 32  1  6
  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  6
 27 43  1  0
 28 44  1  1
 29 45  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       8.057  -0.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.897  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.517  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.437  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.057  -2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.827  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.127  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.493  -4.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.723  -5.541   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.723  -2.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.183  -5.541   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.413  -6.875   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.747  -4.207   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.183  -2.874   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.367  -1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.033  -4.207   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.493  -6.875   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.493  -1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.127  -6.875   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.183  -8.208   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.517  -5.541   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.413  -1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.207  -4.207   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.413  -4.207   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0      -4.263  -5.541   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.953  -6.875   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.953  -1.540   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.953  -4.207   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.357  -2.874   0.000  0.00  0.00           H+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    1    5   20                                                  
CONECT    8    2    6   27                                                  
CONECT    9    3   10   11                                                  
CONECT   10    4    9   12                                                  
CONECT   11    5    9   18                                                  
CONECT   12    6   10   28                                                  
CONECT   13   14   15   21   30                                             
CONECT   14   13   16   22   31                                             
CONECT   15   13   19   23   32                                             
CONECT   16   14   17   29   33                                             
CONECT   17   16   24   25                                                  
CONECT   18   11   26   28                                                  
CONECT   19   15   27   29   34                                             
CONECT   20    7                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   17                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27    8   19                                                       
CONECT   28   12   18                                                       
CONECT   29   16   19                                                       
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   19                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0240566
HETATM    1  O1  UNL     1      -6.290   2.599   0.699  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.066   2.604   0.388  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.274   3.733   0.545  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.435   1.381  -0.162  1.00  0.00           C  
HETATM    5  O3  UNL     1      -3.120   1.622  -0.422  1.00  0.00           O  
HETATM    6  C3  UNL     1      -2.370   0.545  -0.819  1.00  0.00           C  
HETATM    7  O4  UNL     1      -1.427   0.164   0.122  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.062   0.091  -0.009  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.644   0.393  -1.138  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.017   0.287  -1.168  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.692  -0.130  -0.045  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.002  -0.448   1.129  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.640  -0.324   1.102  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.647  -0.850   2.216  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.934  -0.985   2.299  1.00  0.00           C  
HETATM   16  O6  UNL     1       4.529  -1.370   3.343  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.681  -0.689   1.179  1.00  0.00           C  
HETATM   18  C12 UNL     1       6.045  -0.821   1.230  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.809  -0.529   0.117  1.00  0.00           C  
HETATM   20  O7  UNL     1       8.177  -0.685   0.243  1.00  0.00           O  
HETATM   21  C14 UNL     1       6.203  -0.108  -1.036  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.807   0.038  -1.123  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.081  -0.259  -0.007  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.219  -0.694  -1.119  1.00  0.00           C  
HETATM   25  O8  UNL     1      -3.938  -0.579  -2.279  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.044  -1.012   0.099  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.287  -1.728   1.041  1.00  0.00           O  
HETATM   28  C19 UNL     1      -4.675   0.185   0.730  1.00  0.00           C  
HETATM   29  O10 UNL     1      -6.055   0.012   0.812  1.00  0.00           O  
HETATM   30  H1  UNL     1      -3.782   4.051  -0.296  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.987   1.157  -1.122  1.00  0.00           H  
HETATM   32  H3  UNL     1      -1.928   0.826  -1.820  1.00  0.00           H  
HETATM   33  H4  UNL     1       0.092   0.724  -2.025  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.520   0.535  -2.073  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.114  -0.579   2.036  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.486  -1.156   2.160  1.00  0.00           H  
HETATM   37  H8  UNL     1       8.571  -1.597   0.011  1.00  0.00           H  
HETATM   38  H9  UNL     1       6.803   0.117  -1.896  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.376   0.368  -2.042  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.476  -1.533  -1.243  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.917  -1.436  -2.776  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.843  -1.708  -0.229  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.912  -2.262   1.618  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.327   0.365   1.770  1.00  0.00           H  
HETATM   45  H16 UNL     1      -6.437  -0.317  -0.039  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
CONECT   15   16   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

HMDB0240566
     RDKit          3D
Urolithin a 3-glucuronide
 45 48  0  0  0  0  0  0  0  0999 V2000
   -6.2898    2.5989    0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0658    2.6039    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    3.7332    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4351    1.3809   -0.1622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1203    1.6217   -0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    0.5445   -0.8190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4270    0.1640    0.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622    0.0910   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    0.3934   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    0.2870   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -0.1295   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   -0.4476    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.3239    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -0.8501    2.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342   -0.9852    2.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286   -1.3698    3.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811   -0.6893    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455   -0.8210    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092   -0.5287    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1775   -0.6847    0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026   -0.1082   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    0.0376   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -0.2587   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -0.6942   -1.1185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9379   -0.5786   -2.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -1.0120    0.0990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2869   -1.7278    1.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746    0.1850    0.7301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0552    0.0121    0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819    4.0510   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9865    1.1570   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    0.8261   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    0.7239   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    0.5348   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -0.5790    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4858   -1.1558    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5707   -1.5970    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033    0.1166   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755    0.3685   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -1.5327   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172   -1.4359   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432   -1.7076   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116   -2.2624    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269    0.3653    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4370   -0.3170   -0.0392 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  1  0
 15 16  2  0
 15 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  6
  6 32  1  6
  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  6
 27 43  1  0
 28 44  1  1
 29 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Urolithin a 3-O-beta-D-glucuronide	ChEBI
Urolithin a 3-O-beta-glucuronide	ChEBI
Urolithin a 3-O-b-D-glucuronide	Generator
Urolithin a 3-O-β-D-glucuronide	Generator
Urolithin a 3-O-b-glucuronide	Generator
Urolithin a 3-O-β-glucuronide	Generator

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-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=CC3=C(C=C2)C2=C(C=C(O)C=C2)C(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)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

KXBXNRJGUDTJQS-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	0.56	ALOGPS
logP	0.37	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.19	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	37.96 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]+	183.416	30932474
DeepCCS	[M-H]-	181.566	30932474
DeepCCS	[M-2H]-	214.914	30932474
DeepCCS	[M+Na]+	189.777	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Urolithin a 3-glucuronide	[H][C@@]1(OC2=CC3=C(C=C2)C2=C(C=C(O)C=C2)C(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	5046.1	Standard polar	33892256
Urolithin a 3-glucuronide	[H][C@@]1(OC2=CC3=C(C=C2)C2=C(C=C(O)C=C2)C(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	3505.5	Standard non polar	33892256
Urolithin a 3-glucuronide	[H][C@@]1(OC2=CC3=C(C=C2)C2=C(C=C(O)C=C2)C(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4003.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Urolithin a 3-glucuronide,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C(=O)OC1=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=CC=C12	3806.7	Semi standard non polar	33892256
Urolithin a 3-glucuronide,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	3729.8	Semi standard non polar	33892256
Urolithin a 3-glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=CC=C23)[C@H](O)[C@H]1O	3746.5	Semi standard non polar	33892256
Urolithin a 3-glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=CC=C23)O[C@H](C(=O)O)[C@H]1O	3735.8	Semi standard non polar	33892256
Urolithin a 3-glucuronide,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3749.9	Semi standard non polar	33892256
Urolithin a 3-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	3721.6	Semi standard non polar	33892256
Urolithin a 3-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)OC(=O)C2=CC(O)=CC=C23)[C@@H]1O[Si](C)(C)C	3636.8	Semi standard non polar	33892256
Urolithin a 3-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C(=C1)C(=O)OC1=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	3678.5	Semi standard non polar	33892256
Urolithin a 3-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C(=C1)C(=O)OC1=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	3675.2	Semi standard non polar	33892256
Urolithin a 3-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C2C(=C1)C(=O)OC1=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	3670.1	Semi standard non polar	33892256
Urolithin a 3-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3651.6	Semi standard non polar	33892256
Urolithin a 3-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3635.1	Semi standard non polar	33892256
Urolithin a 3-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3661.2	Semi standard non polar	33892256
Urolithin a 3-glucuronide,2TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	3650.5	Semi standard non polar	33892256
Urolithin a 3-glucuronide,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C	3633.6	Semi standard non polar	33892256
Urolithin a 3-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3692.1	Semi standard non polar	33892256
Urolithin a 3-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)OC(=O)C2=CC(O)=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3636.1	Semi standard non polar	33892256
Urolithin a 3-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3683.3	Semi standard non polar	33892256
Urolithin a 3-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3700.7	Semi standard non polar	33892256
Urolithin a 3-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C2C(=C1)C(=O)OC1=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	3650.6	Semi standard non polar	33892256
Urolithin a 3-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C2C(=C1)C(=O)OC1=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	3663.5	Semi standard non polar	33892256
Urolithin a 3-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C2C(=C1)C(=O)OC1=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	3653.1	Semi standard non polar	33892256
Urolithin a 3-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3637.9	Semi standard non polar	33892256
Urolithin a 3-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3651.9	Semi standard non polar	33892256
Urolithin a 3-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3639.3	Semi standard non polar	33892256
Urolithin a 3-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=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	3704.6	Semi standard non polar	33892256
Urolithin a 3-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=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	3721.3	Semi standard non polar	33892256
Urolithin a 3-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=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	3703.2	Semi standard non polar	33892256
Urolithin a 3-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C2C(=C1)C(=O)OC1=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	3691.6	Semi standard non polar	33892256
Urolithin a 3-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=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	3679.5	Semi standard non polar	33892256
Urolithin a 3-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=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	3763.5	Semi standard non polar	33892256
Urolithin a 3-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(=O)OC1=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=CC=C12	4081.1	Semi standard non polar	33892256
Urolithin a 3-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4035.4	Semi standard non polar	33892256
Urolithin a 3-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)OC(=O)C2=CC(O)=CC=C23)[C@H](O)[C@H]1O	3996.2	Semi standard non polar	33892256
Urolithin a 3-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=CC=C23)O[C@H](C(=O)O)[C@H]1O	3994.3	Semi standard non polar	33892256
Urolithin a 3-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4021.6	Semi standard non polar	33892256
Urolithin a 3-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4244.0	Semi standard non polar	33892256
Urolithin a 3-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)OC(=O)C2=CC(O)=CC=C23)[C@@H]1O[Si](C)(C)C(C)(C)C	4135.7	Semi standard non polar	33892256
Urolithin a 3-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(=O)OC1=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	4230.8	Semi standard non polar	33892256
Urolithin a 3-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(=O)OC1=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	4230.5	Semi standard non polar	33892256
Urolithin a 3-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(=O)OC1=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	4242.3	Semi standard non polar	33892256
Urolithin a 3-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4182.7	Semi standard non polar	33892256
Urolithin a 3-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4140.3	Semi standard non polar	33892256
Urolithin a 3-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4184.3	Semi standard non polar	33892256
Urolithin a 3-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)OC(=O)C2=CC(O)=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4138.7	Semi standard non polar	33892256
Urolithin a 3-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)OC(=O)C2=CC(O)=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4117.7	Semi standard non polar	33892256
Urolithin a 3-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=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	4434.2	Semi standard non polar	33892256
Urolithin a 3-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)OC(=O)C2=CC(O)=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4288.0	Semi standard non polar	33892256
Urolithin a 3-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=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	4412.8	Semi standard non polar	33892256
Urolithin a 3-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=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	4428.9	Semi standard non polar	33892256
Urolithin a 3-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(=O)OC1=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	4400.9	Semi standard non polar	33892256
Urolithin a 3-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(=O)OC1=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	4433.7	Semi standard non polar	33892256
Urolithin a 3-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(=O)OC1=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	4422.8	Semi standard non polar	33892256
Urolithin a 3-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=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	4309.1	Semi standard non polar	33892256
Urolithin a 3-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=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	4346.1	Semi standard non polar	33892256
Urolithin a 3-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=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	4305.3	Semi standard non polar	33892256
Urolithin a 3-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=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	4570.5	Semi standard non polar	33892256
Urolithin a 3-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=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	4612.6	Semi standard non polar	33892256
Urolithin a 3-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=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	4562.6	Semi standard non polar	33892256
Urolithin a 3-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(=O)OC1=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	4575.9	Semi standard non polar	33892256
Urolithin a 3-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=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	4493.4	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 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin a 3-glucuronide 10V, Negative-QTOF	splash10-004i-0090300000-d64be08dbcf15db0d4d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin a 3-glucuronide 20V, Negative-QTOF	splash10-004i-3191100000-ac23112b05c824095209	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin a 3-glucuronide 40V, Negative-QTOF	splash10-004j-1980000000-bf49a9f585c3951a810b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin a 3-glucuronide 10V, Positive-QTOF	splash10-004i-0091400000-b68551d1c42cb09d78fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin a 3-glucuronide 20V, Positive-QTOF	splash10-004i-0090000000-935e28091d199a9598c9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin a 3-glucuronide 40V, Positive-QTOF	splash10-004i-1193000000-13b99a3fff145382c53e	2021-09-22	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

FDB093765

KNApSAcK ID

Not Available

Chemspider ID

64808347

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102579638

PDB ID

Not Available

ChEBI ID

89099

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 3-glucuronide (HMDB0240566)

MOL for HMDB0240566 (Urolithin a 3-glucuronide)

3D MOL for HMDB0240566 (Urolithin a 3-glucuronide)

3D SDF for HMDB0240566 (Urolithin a 3-glucuronide)

3D-SDF for HMDB0240566 (Urolithin a 3-glucuronide)

PDB for HMDB0240566 (Urolithin a 3-glucuronide)

3D PDB for HMDB0240566 (Urolithin a 3-glucuronide)

SMILES for HMDB0240566 (Urolithin a 3-glucuronide)

INCHI for HMDB0240566 (Urolithin a 3-glucuronide)

Structure for HMDB0240566 (Urolithin a 3-glucuronide)

3D Structure for HMDB0240566 (Urolithin a 3-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra