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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-19 20:19:49 UTC

Update Date

2021-09-14 15:39:03 UTC

HMDB ID

HMDB0142405

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Urolithin C 3-glucuronide

Description

Urolithin C 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. BioTransformer predicts that urolithin C 3-glucuronide is a product of urolithin C metabolism via an aromatic-OH-glucuronidation reaction catalyzed by the UDP-glucuronosyltransferase 1-1 (P22309) enzyme (PMID: 30612223 ).

Structure

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

  Mrv1652310161916432D          

 35 38  0  0  1  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7770   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  1  0  0  0  0
 12  7  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  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 13 22  1  6  0  0  0
 14 23  1  1  0  0  0
 15 24  1  1  0  0  0
 25 17  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28  6  1  0  0  0  0
 19 28  1  6  0  0  0
 29 12  1  0  0  0  0
 29 18  1  0  0  0  0
 30 16  1  0  0  0  0
 30 19  1  0  0  0  0
 13 31  1  1  0  0  0
 14 32  1  6  0  0  0
 15 33  1  6  0  0  0
 16 34  1  1  0  0  0
 19 35  1  1  0  0  0
M  END

HMDB0142405
     RDKit          3D
Urolithin C 3-glucuronide
 46 49  0  0  0  0  0  0  0  0999 V2000
   -4.6115    1.8838    2.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207    1.7085    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5996    1.6490    1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686    1.5634    0.0676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1095    1.6383    0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554    0.4065    0.2514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3069    0.5553    1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    0.3672    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    0.5860    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    0.4051    1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -0.0011    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -0.2254   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -0.0388   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -0.6190   -2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -0.8100   -2.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -1.1949   -3.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942   -0.6145   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089   -0.8243   -1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6265   -0.6169   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9129   -0.8360   -1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332   -0.2033    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162    0.0159    1.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233    0.0069    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -0.2055   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -0.6877    0.8596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5793   -1.8842    0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066   -0.8708    0.1228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5977   -1.1658    1.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365    0.3484   -0.7010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3006    0.3084   -1.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575    1.7350    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7905    2.4458   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532    0.0828   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    0.9131    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278    0.5877    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -0.2319   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -1.1451   -2.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7448   -0.7339   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762   -0.1328    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    0.3208    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274   -0.5497    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467   -2.6095    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764   -1.7356   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7916   -2.1398    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0328    0.4426   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7150    0.9908   -2.5235 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
 21 23  1  0
 23 24  2  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  4  1  0
 13  8  1  0
 24 17  1  0
 24 11  1  0
  3 31  1  0
  4 32  1  6
  6 33  1  6
  9 34  1  0
 10 35  1  0
 13 36  1  0
 18 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 25 41  1  1
 26 42  1  0
 27 43  1  6
 28 44  1  0
 29 45  1  6
 30 46  1  0
M  END

  Mrv1652310161916432D          

 35 38  0  0  1  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7770   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  1  0  0  0  0
 12  7  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  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 13 22  1  6  0  0  0
 14 23  1  1  0  0  0
 15 24  1  1  0  0  0
 25 17  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28  6  1  0  0  0  0
 19 28  1  6  0  0  0
 29 12  1  0  0  0  0
 29 18  1  0  0  0  0
 30 16  1  0  0  0  0
 30 19  1  0  0  0  0
 13 31  1  1  0  0  0
 14 32  1  6  0  0  0
 15 33  1  6  0  0  0
 16 34  1  1  0  0  0
 19 35  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0142405

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=CC3=C(C=C2)C2=CC(O)=C(O)C=C2C(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O11/c20-10-4-8-7-2-1-6(3-12(7)29-18(27)9(8)5-11(10)21)28-19-15(24)13(22)14(23)16(30-19)17(25)26/h1-5,13-16,19-24H,(H,25,26)/t13-,14-,15+,16-,19+/m0/s1

> <INCHI_KEY>
DDAQYQCCOWZGDO-KSPMYQCISA-N

> <FORMULA>
C19H16O11

> <MOLECULAR_WEIGHT>
420.326

> <EXACT_MASS>
420.069261335

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.920434156855954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-({8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.06683792099999972

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.476797871381167

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.187119629455068

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697279613

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999995

> <JCHEM_REFRACTIVITY>
94.89359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-({8,9-dihydroxy-6-oxobenzo[c]chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0142405
     RDKit          3D
Urolithin C 3-glucuronide
 46 49  0  0  0  0  0  0  0  0999 V2000
   -4.6115    1.8838    2.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207    1.7085    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5996    1.6490    1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686    1.5634    0.0676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1095    1.6383    0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554    0.4065    0.2514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3069    0.5553    1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    0.3672    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    0.5860    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    0.4051    1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -0.0011    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -0.2254   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -0.0388   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -0.6190   -2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -0.8100   -2.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -1.1949   -3.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942   -0.6145   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089   -0.8243   -1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6265   -0.6169   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9129   -0.8360   -1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332   -0.2033    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162    0.0159    1.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233    0.0069    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -0.2055   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -0.6877    0.8596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5793   -1.8842    0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066   -0.8708    0.1228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5977   -1.1658    1.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365    0.3484   -0.7010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3006    0.3084   -1.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575    1.7350    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7905    2.4458   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532    0.0828   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    0.9131    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278    0.5877    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -0.2319   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -1.1451   -2.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7448   -0.7339   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762   -0.1328    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    0.3208    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274   -0.5497    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467   -2.6095    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764   -1.7356   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7916   -2.1398    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0328    0.4426   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7150    0.9908   -2.5235 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
 21 23  1  0
 23 24  2  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  4  1  0
 13  8  1  0
 24 17  1  0
 24 11  1  0
  3 31  1  0
  4 32  1  6
  6 33  1  6
  9 34  1  0
 10 35  1  0
 13 36  1  0
 18 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 25 41  1  1
 26 42  1  0
 27 43  1  6
 28 44  1  0
 29 45  1  6
 30 46  1  0
M  END

HEADER    PROTEIN                                 16-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-OCT-19         0                                  
HETATM    1  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.564  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.056   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.874   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.746   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.516   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.826   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.564   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.184  -3.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.414  -4.565   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.746   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.826  -1.897   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.366   0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -9.034  -1.897   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.494  -4.565   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -7.494   0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.874  -4.565   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.184  -5.898   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.516   4.771   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.414   0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.206   3.437   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0      -8.264  -3.231   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.954  -4.565   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.954   0.770   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.954  -1.897   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.644  -0.564   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    6   12                                                       
CONECT    4    8   10                                                       
CONECT    5    9   11                                                       
CONECT    6    1    3   28                                                  
CONECT    7    2    8   12                                                  
CONECT    8    4    7    9                                                  
CONECT    9    5    8   18                                                  
CONECT   10    4   11   20                                                  
CONECT   11    5   10   21                                                  
CONECT   12    3    7   29                                                  
CONECT   13   14   15   22   31                                             
CONECT   14   13   16   23   32                                             
CONECT   15   13   19   24   33                                             
CONECT   16   14   17   30   34                                             
CONECT   17   16   25   26                                                  
CONECT   18    9   27   29                                                  
CONECT   19   15   28   30   35                                             
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   17                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28    6   19                                                       
CONECT   29   12   18                                                       
CONECT   30   16   19                                                       
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   19                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0142405
HETATM    1  O1  UNL     1      -4.612   1.884   2.411  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.221   1.709   1.333  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.600   1.649   1.317  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.469   1.563   0.068  1.00  0.00           C  
HETATM    5  O3  UNL     1      -3.109   1.638   0.233  1.00  0.00           O  
HETATM    6  C3  UNL     1      -2.455   0.406   0.251  1.00  0.00           C  
HETATM    7  O4  UNL     1      -1.307   0.555   1.007  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.006   0.367   0.693  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.973   0.586   1.638  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.312   0.405   1.356  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.702  -0.001   0.114  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.726  -0.225  -0.848  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.380  -0.039  -0.549  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.017  -0.619  -2.071  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.259  -0.810  -2.409  1.00  0.00           C  
HETATM   16  O6  UNL     1       3.562  -1.195  -3.600  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.294  -0.615  -1.527  1.00  0.00           C  
HETATM   18  C12 UNL     1       5.609  -0.824  -1.911  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.626  -0.617  -0.996  1.00  0.00           C  
HETATM   20  O7  UNL     1       7.913  -0.836  -1.417  1.00  0.00           O  
HETATM   21  C14 UNL     1       6.333  -0.203   0.292  1.00  0.00           C  
HETATM   22  O8  UNL     1       7.316   0.016   1.237  1.00  0.00           O  
HETATM   23  C15 UNL     1       5.023   0.007   0.679  1.00  0.00           C  
HETATM   24  C16 UNL     1       4.039  -0.205  -0.245  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.312  -0.688   0.860  1.00  0.00           C  
HETATM   26  O9  UNL     1      -2.579  -1.884   0.679  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.607  -0.871   0.123  1.00  0.00           C  
HETATM   28  O10 UNL     1      -5.598  -1.166   1.062  1.00  0.00           O  
HETATM   29  C19 UNL     1      -4.936   0.348  -0.701  1.00  0.00           C  
HETATM   30  O11 UNL     1      -4.301   0.308  -1.934  1.00  0.00           O  
HETATM   31  H1  UNL     1      -7.157   1.735   2.158  1.00  0.00           H  
HETATM   32  H2  UNL     1      -4.791   2.446  -0.564  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.253   0.083  -0.785  1.00  0.00           H  
HETATM   34  H4  UNL     1       0.731   0.913   2.655  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.028   0.588   2.121  1.00  0.00           H  
HETATM   36  H6  UNL     1      -0.357  -0.232  -1.354  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.782  -1.145  -2.922  1.00  0.00           H  
HETATM   38  H8  UNL     1       8.745  -0.734  -0.891  1.00  0.00           H  
HETATM   39  H9  UNL     1       8.276  -0.133   0.971  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.812   0.321   1.658  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.427  -0.550   1.943  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.247  -2.609   0.703  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.576  -1.736  -0.578  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.792  -2.140   1.085  1.00  0.00           H  
HETATM   45  H15 UNL     1      -6.033   0.443  -0.820  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.715   0.991  -2.524  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   31
CONECT    4    5   29   32
CONECT    5    6
CONECT    6    7   25   33
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   12   24
CONECT   12   13   13   14
CONECT   13   36
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18   24
CONECT   18   19   37
CONECT   19   20   21   21
CONECT   20   38
CONECT   21   22   23
CONECT   22   39
CONECT   23   24   24   40
CONECT   25   26   27   41
CONECT   26   42
CONECT   27   28   29   43
CONECT   28   44
CONECT   29   30   45
CONECT   30   46
END

HMDB0142405
     RDKit          3D
Urolithin C 3-glucuronide
 46 49  0  0  0  0  0  0  0  0999 V2000
   -4.6115    1.8838    2.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207    1.7085    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5996    1.6490    1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686    1.5634    0.0676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1095    1.6383    0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554    0.4065    0.2514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3069    0.5553    1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    0.3672    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    0.5860    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    0.4051    1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -0.0011    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -0.2254   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -0.0388   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -0.6190   -2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -0.8100   -2.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -1.1949   -3.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942   -0.6145   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089   -0.8243   -1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6265   -0.6169   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9129   -0.8360   -1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332   -0.2033    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162    0.0159    1.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233    0.0069    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -0.2055   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -0.6877    0.8596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5793   -1.8842    0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066   -0.8708    0.1228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5977   -1.1658    1.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365    0.3484   -0.7010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3006    0.3084   -1.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575    1.7350    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7905    2.4458   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532    0.0828   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    0.9131    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278    0.5877    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -0.2319   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -1.1451   -2.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7448   -0.7339   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762   -0.1328    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    0.3208    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274   -0.5497    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467   -2.6095    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764   -1.7356   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7916   -2.1398    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0328    0.4426   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7150    0.9908   -2.5235 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
 21 23  1  0
 23 24  2  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  4  1  0
 13  8  1  0
 24 17  1  0
 24 11  1  0
  3 31  1  0
  4 32  1  6
  6 33  1  6
  9 34  1  0
 10 35  1  0
 13 36  1  0
 18 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 25 41  1  1
 26 42  1  0
 27 43  1  6
 28 44  1  0
 29 45  1  6
 30 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-6-({8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator
3,8,9-Trihydroxyurolithin 3-glucuronide	HMDB
Urolithin C 3-O-beta-D-glucuronopyranoside	HMDB
Urolithin C 3-O-glucuronide	HMDB
Urolithin C 3-O-β-D-glucuronopyranoside	HMDB
Urolithin C 3-glucuronide	HMDB
6-({8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	HMDB
8,9-dihydroxy-urolithin-3-glucuronide	HMDB
(2S,3S,4S,5R,6S)-6-({8,9-Dihydroxy-6-oxo-6H-benzo[C]chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	HMDB

Chemical Formula

C₁₉H₁₆O₁₁

Average Molecular Weight

420.326

Monoisotopic Molecular Weight

420.069261335

IUPAC Name

(2S,3S,4S,5R,6S)-6-({8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-({8,9-dihydroxy-6-oxobenzo[c]chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

1268248-76-5

SMILES

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

InChI Identifier

InChI=1S/C19H16O11/c20-10-4-8-7-2-1-6(3-12(7)29-18(27)9(8)5-11(10)21)28-19-15(24)13(22)14(23)16(30-19)17(25)26/h1-5,13-16,19-24H,(H,25,26)/t13-,14-,15+,16-,19+/m0/s1

InChI Key

DDAQYQCCOWZGDO-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
Hexose monosaccharide
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
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Endogenous

Endogenous (HMDB: HMDB0142405)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.6	ALOGPS
logP	0.067	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.89 m³·mol⁻¹	ChemAxon
Polarizability	38.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	192.463	30932474
DeepCCS	[M-H]-	190.143	30932474
DeepCCS	[M-2H]-	223.383	30932474
DeepCCS	[M+Na]+	198.9	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Urolithin C 3-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2)C2=C(C=C(O)C(O)=C2)C(=O)O3)O[C@@H]([C@H]1O)C(O)=O	5277.0	Standard polar	33892256
Urolithin C 3-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2)C2=C(C=C(O)C(O)=C2)C(=O)O3)O[C@@H]([C@H]1O)C(O)=O	3583.4	Standard non polar	33892256
Urolithin C 3-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2)C2=C(C=C(O)C(O)=C2)C(=O)O3)O[C@@H]([C@H]1O)C(O)=O	4104.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Urolithin C 3-glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O)C=C23)O[C@H](C(=O)O)[C@H]1O	3880.5	Semi standard non polar	33892256
Urolithin C 3-glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O)C=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3885.6	Semi standard non polar	33892256
Urolithin C 3-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C1OC2=O	3896.2	Semi standard non polar	33892256
Urolithin C 3-glucuronide,1TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C=C1O)C(=O)OC1=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=CC=C12	3915.4	Semi standard non polar	33892256
Urolithin C 3-glucuronide,1TMS,isomer #5	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)=C(O)C=C23)[C@H](O)[C@H]1O	3877.1	Semi standard non polar	33892256
Urolithin C 3-glucuronide,1TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O	3846.2	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TMS,isomer #1	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)=C(O)C=C23)[C@@H]1O[Si](C)(C)C	3743.9	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TMS,isomer #10	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(O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O	3785.0	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TMS,isomer #11	C[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C1OC2=O	3751.2	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TMS,isomer #12	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C1OC2=O	3788.2	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C=C23)[C@H](O)[C@@H](O)[C@@H]1O	3792.4	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TMS,isomer #14	C[Si](C)(C)OC1=CC2=C(C=C1O)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	3755.4	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3748.7	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C1OC2=O	3748.4	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O)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	3750.9	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O)C=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3735.4	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TMS,isomer #5	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)=C(O)C=C23)[C@H](O)[C@H]1O[Si](C)(C)C	3740.1	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C1OC2=O	3743.8	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C=C1O)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	3748.5	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O)C=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3749.0	Semi standard non polar	33892256
Urolithin C 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)=C(O)C=C23)[C@H](O[Si](C)(C)C)[C@H]1O	3754.6	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TMS,isomer #1	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)=C(O)C=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3721.9	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O)C=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3720.7	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TMS,isomer #11	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(O)C=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3747.1	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(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)C=C1OC2=O	3718.7	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C1OC2=O	3726.8	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3751.3	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TMS,isomer #15	C[Si](C)(C)OC1=CC2=C(C=C1O)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	3724.4	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O)C=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3731.8	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TMS,isomer #17	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(O[Si](C)(C)C)C=C23)[C@H](O)[C@@H](O)[C@@H]1O	3742.0	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TMS,isomer #18	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(O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3752.8	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TMS,isomer #19	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C1OC2=O	3731.6	Semi standard non polar	33892256
Urolithin C 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)=C(O)C=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3713.8	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3756.2	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(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)C=C1OC2=O	3707.9	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C=C1O)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	3711.7	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TMS,isomer #5	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(O)C=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3735.6	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(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)C=C1OC2=O	3703.1	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C1OC2=O	3718.9	Semi standard non polar	33892256
Urolithin C 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)=C(O[Si](C)(C)C)C=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3739.0	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C=C1O)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	3709.7	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(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)C=C1OC2=O	3723.7	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3748.2	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TMS,isomer #11	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(O[Si](C)(C)C)C=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3754.4	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TMS,isomer #12	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(O)C=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3768.5	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TMS,isomer #13	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=CC=C(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)C=C1OC2=O	3731.0	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3774.6	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TMS,isomer #15	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(O[Si](C)(C)C)C=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3753.0	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)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	3735.8	Semi standard non polar	33892256
Urolithin C 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)=C(O)C=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3762.0	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TMS,isomer #4	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(O)C=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3747.3	Semi standard non polar	33892256
Urolithin C 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)=C(O[Si](C)(C)C)C=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3755.1	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=CC=C(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)C=C1OC2=O	3723.5	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TMS,isomer #7	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(O[Si](C)(C)C)C=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3719.4	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TMS,isomer #8	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(O)C=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3744.1	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=CC=C(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)C=C1OC2=O	3718.4	Semi standard non polar	33892256
Urolithin C 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)=C(O)C=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3806.2	Semi standard non polar	33892256
Urolithin C 3-glucuronide,5TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=CC=C(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)C=C1OC2=O	3743.2	Semi standard non polar	33892256
Urolithin C 3-glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3817.0	Semi standard non polar	33892256
Urolithin C 3-glucuronide,5TMS,isomer #4	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(O[Si](C)(C)C)C=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3756.3	Semi standard non polar	33892256
Urolithin C 3-glucuronide,5TMS,isomer #5	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(O[Si](C)(C)C)C=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3759.4	Semi standard non polar	33892256
Urolithin C 3-glucuronide,5TMS,isomer #6	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(O[Si](C)(C)C)C=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3790.5	Semi standard non polar	33892256
Urolithin C 3-glucuronide,6TMS,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)=C(O[Si](C)(C)C)C=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3796.1	Semi standard non polar	33892256
Urolithin C 3-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O)C=C23)O[C@H](C(=O)O)[C@H]1O	4134.7	Semi standard non polar	33892256
Urolithin C 3-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O)C=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4154.8	Semi standard non polar	33892256
Urolithin C 3-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C1OC2=O	4179.8	Semi standard non polar	33892256
Urolithin C 3-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(=O)OC1=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=CC=C12	4203.3	Semi standard non polar	33892256
Urolithin C 3-glucuronide,1TBDMS,isomer #5	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)=C(O)C=C23)[C@H](O)[C@H]1O	4130.4	Semi standard non polar	33892256
Urolithin C 3-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O	4158.5	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #1	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)=C(O)C=C23)[C@@H]1O[Si](C)(C)C(C)(C)C	4232.5	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #10	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)=C(O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O	4317.3	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(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)C=C1OC2=O	4297.6	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C1OC2=O	4300.6	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C23)[C@H](O)[C@@H](O)[C@@H]1O	4336.9	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)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	4306.7	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4279.0	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(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)C=C1OC2=O	4298.8	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)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	4308.3	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O)C=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4233.3	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #5	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)=C(O)C=C23)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4213.1	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(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)C=C1OC2=O	4307.1	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)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	4315.0	Semi standard non polar	33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O)C=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4283.9	Semi standard non polar	33892256
Urolithin C 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)=C(O)C=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4239.8	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #1	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)=C(O)C=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4365.0	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O)C=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4366.0	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #11	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)=C(O)C=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4486.2	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(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)C=C1OC2=O	4479.8	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(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)C=C1OC2=O	4443.7	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4500.6	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)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	4486.2	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O)C=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4407.5	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #17	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)=C(O[Si](C)(C)C(C)(C)C)C=C23)[C@H](O)[C@@H](O)[C@@H]1O	4453.2	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #18	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)=C(O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4481.5	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(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)C=C1OC2=O	4436.8	Semi standard non polar	33892256
Urolithin C 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)=C(O)C=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4371.0	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4496.2	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(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)C=C1OC2=O	4465.0	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)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	4471.3	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #5	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)=C(O)C=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4462.0	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(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)C=C1OC2=O	4447.3	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(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)C=C1OC2=O	4434.8	Semi standard non polar	33892256
Urolithin C 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)=C(O[Si](C)(C)C(C)(C)C)C=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4480.1	Semi standard non polar	33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)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	4454.9	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C1=CC=C(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)C=C1OC2=O	4617.9	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4625.8	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #11	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)=C(O[Si](C)(C)C(C)(C)C)C=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4614.7	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #12	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)=C(O)C=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4670.3	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(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)C=C1OC2=O	4612.4	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4680.4	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #15	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)=C(O[Si](C)(C)C(C)(C)C)C=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4610.2	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)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	4625.7	Semi standard non polar	33892256
Urolithin C 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)=C(O)C=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	4521.2	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #4	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)=C(O)C=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4623.4	Semi standard non polar	33892256
Urolithin C 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)=C(O[Si](C)(C)C(C)(C)C)C=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4633.5	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(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)C=C1OC2=O	4591.0	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #7	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)=C(O[Si](C)(C)C(C)(C)C)C=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4590.6	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #8	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)=C(O)C=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4614.0	Semi standard non polar	33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(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)C=C1OC2=O	4581.4	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 C 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 C 3-glucuronide 10V, Positive-QTOF	splash10-006t-0190600000-405d20b3b5701ead06fa	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 20V, Positive-QTOF	splash10-0002-0090000000-20303ff9225f3326522d	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 40V, Positive-QTOF	splash10-004j-1190000000-f29b7e731d84ab1cdc76	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 10V, Negative-QTOF	splash10-016u-2375900000-88b0afcd284e27c53ee7	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 20V, Negative-QTOF	splash10-0006-1392100000-f68cc92fcc6e9fb9c08f	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 40V, Negative-QTOF	splash10-0007-4980000000-530008ac246dbd928850	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 10V, Positive-QTOF	splash10-00dj-0030900000-c3a990b1afcc20a20b18	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 20V, Positive-QTOF	splash10-0002-0091100000-cbef3b34a9cd53a77ef3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 40V, Positive-QTOF	splash10-002b-4297000000-93e09d5c94018ba9a85f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 10V, Negative-QTOF	splash10-0gbc-0022900000-1ce73f197db723e5b71c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 20V, Negative-QTOF	splash10-0006-3191200000-1798af75bab2e35b437b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 40V, Negative-QTOF	splash10-03dl-0190000000-1b42489dd4cc56fa0ec8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Djoumbou-Feunang Y, Fiamoncini J, Gil-de-la-Fuente A, Greiner R, Manach C, Wishart DS: BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification. J Cheminform. 2019 Jan 5;11(1):2. doi: 10.1186/s13321-018-0324-5. [PubMed:30612223 ]

Showing metabocard for Urolithin C 3-glucuronide (HMDB0142405)

MOL for HMDB0142405 (Urolithin C 3-glucuronide)

3D MOL for HMDB0142405 (Urolithin C 3-glucuronide)

3D SDF for HMDB0142405 (Urolithin C 3-glucuronide)

3D-SDF for HMDB0142405 (Urolithin C 3-glucuronide)

PDB for HMDB0142405 (Urolithin C 3-glucuronide)

3D PDB for HMDB0142405 (Urolithin C 3-glucuronide)

SMILES for HMDB0142405 (Urolithin C 3-glucuronide)

INCHI for HMDB0142405 (Urolithin C 3-glucuronide)

Structure for HMDB0142405 (Urolithin C 3-glucuronide)

3D Structure for HMDB0142405 (Urolithin C 3-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra