Hmdb loader

Showing metabocard for Urolithin C 3-glucuronide (HMDB0142405)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-09-19 20:19:49 UTC
Update Date2021-09-14 15:39:03 UTC
HMDB IDHMDB0142405
Secondary Accession NumbersNone
Metabolite Identification
Common NameUrolithin C 3-glucuronide
DescriptionUrolithin 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
Data?1570117426
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0142405 (Urolithin C 3-glucuronide)


  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
Download

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

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
Download

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


  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

$$$$
Download

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

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
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PDB for HMDB0142405 (Urolithin C 3-glucuronide)

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

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
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SMILES for HMDB0142405 (Urolithin C 3-glucuronide)

[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
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INCHI for HMDB0142405 (Urolithin C 3-glucuronide)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2S,3S,4S,5R,6S)-6-({8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylateGenerator
3,8,9-Trihydroxyurolithin 3-glucuronideHMDB
Urolithin C 3-O-beta-D-glucuronopyranosideHMDB
Urolithin C 3-O-glucuronideHMDB
Urolithin C 3-O-β-D-glucuronopyranosideHMDB
Urolithin C 3-glucuronideHMDB
6-({8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acidHMDB
8,9-dihydroxy-urolithin-3-glucuronideHMDB
(2S,3S,4S,5R,6S)-6-({8,9-Dihydroxy-6-oxo-6H-benzo[C]chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acidHMDB
Chemical FormulaC19H16O11
Average Molecular Weight420.326
Monoisotopic Molecular Weight420.069261335
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 Number1268248-76-5
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 KeyDDAQYQCCOWZGDO-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic 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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.6ALOGPS
logP0.067ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.19ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area183.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity94.89 m³·mol⁻¹ChemAxon
Polarizability38.92 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+192.46330932474
DeepCCS[M-H]-190.14330932474
DeepCCS[M-2H]-223.38330932474
DeepCCS[M+Na]+198.930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.17 minutes32390414
Predicted by Siyang on May 30, 202211.7351 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.56 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1376.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid239.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid79.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid165.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid76.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid337.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid316.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)716.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid623.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid259.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1297.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid208.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid228.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate563.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA446.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water400.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Urolithin C 3-glucuronideO[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)=O5277.0Standard polar33892256
Urolithin C 3-glucuronideO[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)=O3583.4Standard non polar33892256
Urolithin C 3-glucuronideO[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)=O4104.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Urolithin C 3-glucuronide,1TMS,isomer #1C[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]1O3880.5Semi standard non polar33892256
Urolithin C 3-glucuronide,1TMS,isomer #2C[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]1O3885.6Semi standard non polar33892256
Urolithin C 3-glucuronide,1TMS,isomer #3C[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=O3896.2Semi standard non polar33892256
Urolithin C 3-glucuronide,1TMS,isomer #4C[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=C123915.4Semi standard non polar33892256
Urolithin C 3-glucuronide,1TMS,isomer #5C[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]1O3877.1Semi standard non polar33892256
Urolithin C 3-glucuronide,1TMS,isomer #6C[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]1O3846.2Semi standard non polar33892256
Urolithin C 3-glucuronide,2TMS,isomer #1C[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)C3743.9Semi standard non polar33892256
Urolithin C 3-glucuronide,2TMS,isomer #10C[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]1O3785.0Semi standard non polar33892256
Urolithin C 3-glucuronide,2TMS,isomer #11C[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=O3751.2Semi standard non polar33892256
Urolithin C 3-glucuronide,2TMS,isomer #12C[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=O3788.2Semi standard non polar33892256
Urolithin C 3-glucuronide,2TMS,isomer #13C[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]1O3792.4Semi standard non polar33892256
Urolithin C 3-glucuronide,2TMS,isomer #14C[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=C123755.4Semi standard non polar33892256
Urolithin C 3-glucuronide,2TMS,isomer #15C[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)C3748.7Semi standard non polar33892256
Urolithin C 3-glucuronide,2TMS,isomer #2C[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=O3748.4Semi standard non polar33892256
Urolithin C 3-glucuronide,2TMS,isomer #3C[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=C123750.9Semi standard non polar33892256
Urolithin C 3-glucuronide,2TMS,isomer #4C[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]1O3735.4Semi standard non polar33892256
Urolithin C 3-glucuronide,2TMS,isomer #5C[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)C3740.1Semi standard non polar33892256
Urolithin C 3-glucuronide,2TMS,isomer #6C[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=O3743.8Semi standard non polar33892256
Urolithin C 3-glucuronide,2TMS,isomer #7C[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=C123748.5Semi standard non polar33892256
Urolithin C 3-glucuronide,2TMS,isomer #8C[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]1O3749.0Semi standard non polar33892256
Urolithin C 3-glucuronide,2TMS,isomer #9C[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]1O3754.6Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #1C[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)C3721.9Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #10C[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)C3720.7Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #11C[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]1O3747.1Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #12C[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=O3718.7Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #13C[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=O3726.8Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #14C[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]1O3751.3Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #15C[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=C123724.4Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #16C[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)C3731.8Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #17C[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]1O3742.0Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #18C[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)C3752.8Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #19C[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=O3731.6Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #2C[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]1O3713.8Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #20C[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)C3756.2Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #3C[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=O3707.9Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #4C[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=C123711.7Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #5C[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]1O3735.6Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #6C[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=O3703.1Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #7C[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=O3718.9Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #8C[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]1O3739.0Semi standard non polar33892256
Urolithin C 3-glucuronide,3TMS,isomer #9C[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=C123709.7Semi standard non polar33892256
Urolithin C 3-glucuronide,4TMS,isomer #1C[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=O3723.7Semi standard non polar33892256
Urolithin C 3-glucuronide,4TMS,isomer #10C[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)C3748.2Semi standard non polar33892256
Urolithin C 3-glucuronide,4TMS,isomer #11C[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]1O3754.4Semi standard non polar33892256
Urolithin C 3-glucuronide,4TMS,isomer #12C[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)C3768.5Semi standard non polar33892256
Urolithin C 3-glucuronide,4TMS,isomer #13C[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=O3731.0Semi standard non polar33892256
Urolithin C 3-glucuronide,4TMS,isomer #14C[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)C3774.6Semi standard non polar33892256
Urolithin C 3-glucuronide,4TMS,isomer #15C[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)C3753.0Semi standard non polar33892256
Urolithin C 3-glucuronide,4TMS,isomer #2C[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=C123735.8Semi standard non polar33892256
Urolithin C 3-glucuronide,4TMS,isomer #3C[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)C3762.0Semi standard non polar33892256
Urolithin C 3-glucuronide,4TMS,isomer #4C[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]1O3747.3Semi standard non polar33892256
Urolithin C 3-glucuronide,4TMS,isomer #5C[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]1O3755.1Semi standard non polar33892256
Urolithin C 3-glucuronide,4TMS,isomer #6C[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=O3723.5Semi standard non polar33892256
Urolithin C 3-glucuronide,4TMS,isomer #7C[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]1O3719.4Semi standard non polar33892256
Urolithin C 3-glucuronide,4TMS,isomer #8C[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)C3744.1Semi standard non polar33892256
Urolithin C 3-glucuronide,4TMS,isomer #9C[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=O3718.4Semi standard non polar33892256
Urolithin C 3-glucuronide,5TMS,isomer #1C[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)C3806.2Semi standard non polar33892256
Urolithin C 3-glucuronide,5TMS,isomer #2C[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=O3743.2Semi standard non polar33892256
Urolithin C 3-glucuronide,5TMS,isomer #3C[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)C3817.0Semi standard non polar33892256
Urolithin C 3-glucuronide,5TMS,isomer #4C[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]1O3756.3Semi standard non polar33892256
Urolithin C 3-glucuronide,5TMS,isomer #5C[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)C3759.4Semi standard non polar33892256
Urolithin C 3-glucuronide,5TMS,isomer #6C[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)C3790.5Semi standard non polar33892256
Urolithin C 3-glucuronide,6TMS,isomer #1C[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)C3796.1Semi standard non polar33892256
Urolithin C 3-glucuronide,1TBDMS,isomer #1CC(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]1O4134.7Semi standard non polar33892256
Urolithin C 3-glucuronide,1TBDMS,isomer #2CC(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]1O4154.8Semi standard non polar33892256
Urolithin C 3-glucuronide,1TBDMS,isomer #3CC(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=O4179.8Semi standard non polar33892256
Urolithin C 3-glucuronide,1TBDMS,isomer #4CC(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=C124203.3Semi standard non polar33892256
Urolithin C 3-glucuronide,1TBDMS,isomer #5CC(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]1O4130.4Semi standard non polar33892256
Urolithin C 3-glucuronide,1TBDMS,isomer #6CC(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]1O4158.5Semi standard non polar33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #1CC(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)C4232.5Semi standard non polar33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #10CC(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]1O4317.3Semi standard non polar33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #11CC(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=O4297.6Semi standard non polar33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #12CC(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=O4300.6Semi standard non polar33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #13CC(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]1O4336.9Semi standard non polar33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #14CC(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=C124306.7Semi standard non polar33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #15CC(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)C4279.0Semi standard non polar33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #2CC(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=O4298.8Semi standard non polar33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #3CC(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=C124308.3Semi standard non polar33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #4CC(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]1O4233.3Semi standard non polar33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #5CC(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)C4213.1Semi standard non polar33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #6CC(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=O4307.1Semi standard non polar33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #7CC(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=C124315.0Semi standard non polar33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #8CC(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]1O4283.9Semi standard non polar33892256
Urolithin C 3-glucuronide,2TBDMS,isomer #9CC(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]1O4239.8Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #1CC(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)C4365.0Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #10CC(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)C4366.0Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #11CC(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]1O4486.2Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #12CC(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=O4479.8Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #13CC(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=O4443.7Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #14CC(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]1O4500.6Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #15CC(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=C124486.2Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #16CC(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)C4407.5Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #17CC(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]1O4453.2Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #18CC(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)C4481.5Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #19CC(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=O4436.8Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #2CC(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]1O4371.0Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #20CC(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)C4496.2Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #3CC(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=O4465.0Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #4CC(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=C124471.3Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #5CC(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]1O4462.0Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #6CC(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=O4447.3Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #7CC(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=O4434.8Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #8CC(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]1O4480.1Semi standard non polar33892256
Urolithin C 3-glucuronide,3TBDMS,isomer #9CC(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=C124454.9Semi standard non polar33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #1CC(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=O4617.9Semi standard non polar33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #10CC(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)C4625.8Semi standard non polar33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #11CC(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]1O4614.7Semi standard non polar33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #12CC(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)C4670.3Semi standard non polar33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #13CC(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=O4612.4Semi standard non polar33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #14CC(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)C4680.4Semi standard non polar33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #15CC(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)C4610.2Semi standard non polar33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #2CC(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=C124625.7Semi standard non polar33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #3CC(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)C4521.2Semi standard non polar33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #4CC(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]1O4623.4Semi standard non polar33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #5CC(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]1O4633.5Semi standard non polar33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #6CC(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=O4591.0Semi standard non polar33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #7CC(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]1O4590.6Semi standard non polar33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #8CC(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)C4614.0Semi standard non polar33892256
Urolithin C 3-glucuronide,4TBDMS,isomer #9CC(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=O4581.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Urolithin C 3-glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 10V, Positive-QTOFsplash10-006t-0190600000-405d20b3b5701ead06fa2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 20V, Positive-QTOFsplash10-0002-0090000000-20303ff9225f3326522d2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 40V, Positive-QTOFsplash10-004j-1190000000-f29b7e731d84ab1cdc762017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 10V, Negative-QTOFsplash10-016u-2375900000-88b0afcd284e27c53ee72017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 20V, Negative-QTOFsplash10-0006-1392100000-f68cc92fcc6e9fb9c08f2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 40V, Negative-QTOFsplash10-0007-4980000000-530008ac246dbd9288502017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 10V, Positive-QTOFsplash10-00dj-0030900000-c3a990b1afcc20a20b182021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 20V, Positive-QTOFsplash10-0002-0091100000-cbef3b34a9cd53a77ef32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 40V, Positive-QTOFsplash10-002b-4297000000-93e09d5c94018ba9a85f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 10V, Negative-QTOFsplash10-0gbc-0022900000-1ce73f197db723e5b71c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 20V, Negative-QTOFsplash10-0006-3191200000-1798af75bab2e35b437b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urolithin C 3-glucuronide 40V, Negative-QTOFsplash10-03dl-0190000000-1b42489dd4cc56fa0ec82021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]