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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:20:15 UTC

Update Date

2021-09-14 15:18:17 UTC

HMDB ID

HMDB0060022

Secondary Accession Numbers

HMDB60022

Metabolite Identification

Common Name

Urolithin A-8-O-glucuronide

Description

Urolithin A-8-O-glucuronide is a conjugate of Urolithin A and glucuronide. A glucuronide, also known as glucuronoside, is any substance produced by linking glucuronic acid to another substance via a glycosidic bond. The glucuronides belong to the glycosides. Glucuronidation, the conversion of chemical compounds to glucuronides, is a method that animals use to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. Enzymes that cleave the glycosidic bond of a glucuronide are called glucuronidases. (Wikipedia)

Structure

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

Isoeugenol
  Mrv1652304062013152D          

 29 32  0  0  0  0            999 V2000
   -2.8580    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    1.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2538    1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2538    0.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9682    0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9682    1.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6827    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
  7 10  1  0  0  0  0
 12  7  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
  8 17  2  0  0  0  0
 18 15  1  1  0  0  0
 19 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  6  0  0  0
 21 28  1  1  0  0  0
 20 29  1  6  0  0  0
M  END

HMDB0060022
     RDKit          3D
Urolithin A-8-O-glucuronide
 45 48  0  0  0  0  0  0  0  0999 V2000
   -3.0483    2.0844   -1.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    1.7738   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742    2.1310   -1.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920    1.0633    0.2358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2373    0.7711    0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -0.1706    0.2797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3495    0.4027   -0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    0.2439   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376   -0.5141    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   -0.6351    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    0.0554    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    0.8530   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.9242   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    1.5280   -1.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    1.4845   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049    2.1309   -2.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    0.7256   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017    0.6800   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -0.0734    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2763   -0.0725    0.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995   -0.7820    1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -0.7629    1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514    0.0016    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -1.1168   -0.6004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5030   -2.3014   -0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229   -1.4024    0.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2149   -2.4605   -0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298   -0.1143    0.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3624   -0.0982    0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9881    2.7647   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9527    1.7984    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -0.8008    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209   -1.0678    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -1.2418    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    1.5416   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    1.2648   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.5996    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5751   -1.3800    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -1.3229    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030   -0.6271   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -2.6285   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -1.5888    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6129   -3.2063   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7911   -0.1000   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4618    0.8450    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
  6 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  4  1  0
 13  8  1  0
 23 17  1  0
 23 11  1  0
  3 30  1  0
  4 31  1  1
  6 32  1  1
  9 33  1  0
 10 34  1  0
 13 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  6
 25 41  1  0
 26 42  1  1
 27 43  1  0
 28 44  1  6
 29 45  1  0
M  END

Isoeugenol
  Mrv1652304062013152D          

 29 32  0  0  0  0            999 V2000
   -2.8580    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    1.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2538    1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2538    0.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9682    0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9682    1.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6827    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
  7 10  1  0  0  0  0
 12  7  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
  8 17  2  0  0  0  0
 18 15  1  1  0  0  0
 19 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  6  0  0  0
 21 28  1  1  0  0  0
 20 29  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0060022

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1[C@H](O)[C@@H](OC2=CC=C3C(OC(=O)C4=C3C=CC(O)=C4)=C2)O[C@H]([C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m1/s1

> <INCHI_KEY>
KXBXNRJGUDTJQS-FDQIELQPSA-N

> <FORMULA>
C19H16O10

> <MOLECULAR_WEIGHT>
404.3243

> <EXACT_MASS>
404.074346732

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.86787506785516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.37040324266666635

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.365374077490717

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.190167948661028

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697279613

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
92.9127

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060022
     RDKit          3D
Urolithin A-8-O-glucuronide
 45 48  0  0  0  0  0  0  0  0999 V2000
   -3.0483    2.0844   -1.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    1.7738   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742    2.1310   -1.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920    1.0633    0.2358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2373    0.7711    0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -0.1706    0.2797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3495    0.4027   -0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    0.2439   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376   -0.5141    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   -0.6351    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    0.0554    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    0.8530   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.9242   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    1.5280   -1.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    1.4845   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049    2.1309   -2.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    0.7256   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017    0.6800   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -0.0734    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2763   -0.0725    0.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995   -0.7820    1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -0.7629    1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514    0.0016    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -1.1168   -0.6004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5030   -2.3014   -0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229   -1.4024    0.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2149   -2.4605   -0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298   -0.1143    0.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3624   -0.0982    0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9881    2.7647   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9527    1.7984    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -0.8008    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209   -1.0678    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -1.2418    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    1.5416   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    1.2648   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.5996    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5751   -1.3800    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -1.3229    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030   -0.6271   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -2.6285   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -1.5888    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6129   -3.2063   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7911   -0.1000   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4618    0.8450    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
  6 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  4  1  0
 13  8  1  0
 23 17  1  0
 23 11  1  0
  3 30  1  0
  4 31  1  1
  6 32  1  1
  9 33  1  0
 10 34  1  0
 13 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  6
 25 41  1  0
 26 42  1  1
 27 43  1  0
 28 44  1  6
 29 45  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Isoeugenol                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -5.335   0.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.669  -0.715   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.669  -2.255   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -3.025   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -2.255   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -0.715   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.668   0.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.668  -3.025   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -2.255   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -0.715   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.365   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.668   1.595   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   0.055   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000   1.595   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.333   2.365   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.002  -3.025   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.668  -4.565   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.873   2.365   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.207   3.135   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.873   0.825   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.207   0.055   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.541   0.825   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.541   2.365   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.874   3.135   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.874   4.675   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.208   2.365   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.874   0.055   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.207  -1.485   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.540   0.055   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10   12                                                  
CONECT    8    5    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   13    7                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   11   15                                                  
CONECT   15   14   18                                                       
CONECT   16    3                                                            
CONECT   17    8                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18   23                                                       
CONECT   20   18   21   29                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   19   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22                                                            
CONECT   28   21                                                            
CONECT   29   20                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0060022
HETATM    1  O1  UNL     1      -3.048   2.084  -1.505  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.180   1.774  -1.052  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.274   2.131  -1.828  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.392   1.063   0.236  1.00  0.00           C  
HETATM    5  O3  UNL     1      -3.237   0.771   0.897  1.00  0.00           O  
HETATM    6  C3  UNL     1      -2.429  -0.171   0.280  1.00  0.00           C  
HETATM    7  O4  UNL     1      -1.349   0.403  -0.397  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.010   0.244  -0.135  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.538  -0.514   0.849  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.916  -0.635   1.064  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.757   0.055   0.229  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.262   0.853  -0.803  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.899   0.924  -0.955  1.00  0.00           C  
HETATM   14  O5  UNL     1       3.050   1.528  -1.622  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.341   1.484  -1.508  1.00  0.00           C  
HETATM   16  O6  UNL     1       5.105   2.131  -2.292  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.938   0.726  -0.521  1.00  0.00           C  
HETATM   18  C12 UNL     1       6.302   0.680  -0.401  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.894  -0.073   0.579  1.00  0.00           C  
HETATM   20  O7  UNL     1       8.276  -0.073   0.641  1.00  0.00           O  
HETATM   21  C14 UNL     1       6.100  -0.782   1.440  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.723  -0.763   1.353  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.151   0.002   0.360  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.222  -1.117  -0.600  1.00  0.00           C  
HETATM   25  O8  UNL     1      -2.503  -2.301  -0.800  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.523  -1.402   0.160  1.00  0.00           C  
HETATM   27  O9  UNL     1      -5.215  -2.460  -0.393  1.00  0.00           O  
HETATM   28  C19 UNL     1      -5.330  -0.114   0.074  1.00  0.00           C  
HETATM   29  O10 UNL     1      -6.362  -0.098   0.999  1.00  0.00           O  
HETATM   30  H1  UNL     1      -5.988   2.765  -1.560  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.953   1.798   0.888  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.030  -0.801   1.095  1.00  0.00           H  
HETATM   33  H4  UNL     1      -0.121  -1.068   1.520  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.301  -1.242   1.850  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.515   1.542  -1.754  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.903   1.265  -1.114  1.00  0.00           H  
HETATM   37  H8  UNL     1       8.809  -0.600   1.332  1.00  0.00           H  
HETATM   38  H9  UNL     1       6.575  -1.380   2.219  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.138  -1.323   2.036  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.503  -0.627  -1.532  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.736  -2.629  -1.722  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.221  -1.589   1.211  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.613  -3.206  -0.609  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.791  -0.100  -0.934  1.00  0.00           H  
HETATM   45  H16 UNL     1      -6.462   0.845   1.324  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   30
CONECT    4    5   28   31
CONECT    5    6
CONECT    6    7   24   32
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   33
CONECT   10   11   11   34
CONECT   11   12   23
CONECT   12   13   13   14
CONECT   13   35
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18   23
CONECT   18   19   36
CONECT   19   20   21   21
CONECT   20   37
CONECT   21   22   38
CONECT   22   23   23   39
CONECT   24   25   26   40
CONECT   25   41
CONECT   26   27   28   42
CONECT   27   43
CONECT   28   29   44
CONECT   29   45
END

HMDB0060022
     RDKit          3D
Urolithin A-8-O-glucuronide
 45 48  0  0  0  0  0  0  0  0999 V2000
   -3.0483    2.0844   -1.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    1.7738   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742    2.1310   -1.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920    1.0633    0.2358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2373    0.7711    0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -0.1706    0.2797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3495    0.4027   -0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    0.2439   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376   -0.5141    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   -0.6351    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    0.0554    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    0.8530   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.9242   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    1.5280   -1.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    1.4845   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049    2.1309   -2.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    0.7256   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017    0.6800   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -0.0734    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2763   -0.0725    0.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995   -0.7820    1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -0.7629    1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514    0.0016    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -1.1168   -0.6004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5030   -2.3014   -0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229   -1.4024    0.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2149   -2.4605   -0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298   -0.1143    0.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3624   -0.0982    0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9881    2.7647   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9527    1.7984    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -0.8008    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209   -1.0678    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -1.2418    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    1.5416   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    1.2648   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.5996    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5751   -1.3800    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -1.3229    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030   -0.6271   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -2.6285   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -1.5888    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6129   -3.2063   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7911   -0.1000   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4618    0.8450    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
  6 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  4  1  0
 13  8  1  0
 23 17  1  0
 23 11  1  0
  3 30  1  0
  4 31  1  1
  6 32  1  1
  9 33  1  0
 10 34  1  0
 13 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  6
 25 41  1  0
 26 42  1  1
 27 43  1  0
 28 44  1  6
 29 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₁₉H₁₆O₁₀

Average Molecular Weight

404.3243

Monoisotopic Molecular Weight

404.074346732

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@@H](OC2=CC=C3C(OC(=O)C4=C3C=CC(O)=C4)=C2)O[C@H]([C@@H]1O)C(O)=O

InChI Identifier

InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m1/s1

InChI Key

KXBXNRJGUDTJQS-FDQIELQPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid
Coumaric acid or derivatives
Phenylsulfate
Arylsulfate
M-dimethoxybenzene
Dimethoxybenzene
Anisole
Methoxybenzene
Styrene
Phenol ether
Phenoxy compound
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Organ

Liver (HMDB: HMDB0060022)
Kidney (HMDB: HMDB0060022)

Excreta

Biofluid or Excreta

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0060022)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

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
Water Solubility	1.87 g/L	ALOGPS
logP	0.56	ALOGPS
logP	0.37	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.91 m³·mol⁻¹	ChemAxon
Polarizability	37.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	193.196	31661259
DarkChem	[M-H]-	189.414	31661259
DeepCCS	[M+H]+	192.646	30932474
DeepCCS	[M-H]-	190.251	30932474
DeepCCS	[M-2H]-	223.135	30932474
DeepCCS	[M+Na]+	198.881	30932474
AllCCS	[M+H]+	191.2	32859911
AllCCS	[M+H-H2O]+	188.6	32859911
AllCCS	[M+NH4]+	193.6	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	188.3	32859911
AllCCS	[M+Na-2H]-	188.1	32859911
AllCCS	[M+HCOO]-	188.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	4.75 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8867 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.95 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1316.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	222.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	98.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	71.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	328.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	322.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	560.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	584.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	330.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1274.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	216.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	526.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	439.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	243.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Urolithin A-8-O-glucuronide	O[C@H]1[C@H](O)[C@@H](OC2=CC=C3C(OC(=O)C4=C3C=CC(O)=C4)=C2)O[C@H]([C@@H]1O)C(O)=O	5046.1	Standard polar	33892256
Urolithin A-8-O-glucuronide	O[C@H]1[C@H](O)[C@@H](OC2=CC=C3C(OC(=O)C4=C3C=CC(O)=C4)=C2)O[C@H]([C@@H]1O)C(O)=O	3505.5	Standard non polar	33892256
Urolithin A-8-O-glucuronide	O[C@H]1[C@H](O)[C@@H](OC2=CC=C3C(OC(=O)C4=C3C=CC(O)=C4)=C2)O[C@H]([C@@H]1O)C(O)=O	4003.3	Semi standard non polar	33892256

Derivatized

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

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A-8-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-9155000000-f7e2e1df7c4ff3f6144a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A-8-O-glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-004i-2232019000-148f54f6ef54ab06fdf7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A-8-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A-8-O-glucuronide 10V, Positive-QTOF	splash10-056r-0195400000-9609e701ba0d49666c59	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A-8-O-glucuronide 20V, Positive-QTOF	splash10-004i-0291000000-afe49966f80c82e56fbd	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A-8-O-glucuronide 40V, Positive-QTOF	splash10-004s-2980000000-216e1a3201783157dd0f	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A-8-O-glucuronide 10V, Negative-QTOF	splash10-0zi0-1387900000-3804875d0a96c771fa68	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A-8-O-glucuronide 20V, Negative-QTOF	splash10-004i-1293000000-cccc293023dec4a4fa3e	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A-8-O-glucuronide 40V, Negative-QTOF	splash10-003r-3960000000-18d867bb8977c53ee051	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A-8-O-glucuronide 10V, Positive-QTOF	splash10-0a6r-0072900000-8f4a740cce2f22d44572	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A-8-O-glucuronide 20V, Positive-QTOF	splash10-004i-0194100000-184dc104678da36d8d23	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A-8-O-glucuronide 40V, Positive-QTOF	splash10-004i-2192000000-8558cbb903338e782c97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A-8-O-glucuronide 10V, Negative-QTOF	splash10-0ug0-0279800000-bebbb10677b6f8aca7b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A-8-O-glucuronide 20V, Negative-QTOF	splash10-004i-6195100000-99b80b1447ecdf821422	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A-8-O-glucuronide 40V, Negative-QTOF	splash10-002b-0950000000-d46d18a2cba83b5fe262	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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)	Male	Normal	22827565	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Metabolic syndrome	21905751	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Type 2 diabetes mellitus or three or more major cardiovascular risk factors	24882253	details

Associated Disorders and Diseases

Disease References

Metabolic syndrome
Tulipani S, Llorach R, Jauregui O, Lopez-Uriarte P, Garcia-Aloy M, Bullo M, Salas-Salvado J, Andres-Lacueva C: Metabolomics unveils urinary changes in subjects with metabolic syndrome following 12-week nut consumption. J Proteome Res. 2011 Nov 4;10(11):5047-58. doi: 10.1021/pr200514h. Epub 2011 Sep 29. [PubMed:21905751 ]

Associated OMIM IDs

605552 (Metabolic syndrome)

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

124202103

PDB ID

Not Available

ChEBI ID

89554

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]

Showing metabocard for Urolithin A-8-O-glucuronide (HMDB0060022)

MOL for HMDB0060022 (Urolithin A-8-O-glucuronide)

3D MOL for HMDB0060022 (Urolithin A-8-O-glucuronide)

3D SDF for HMDB0060022 (Urolithin A-8-O-glucuronide)

3D-SDF for HMDB0060022 (Urolithin A-8-O-glucuronide)

PDB for HMDB0060022 (Urolithin A-8-O-glucuronide)

3D PDB for HMDB0060022 (Urolithin A-8-O-glucuronide)

SMILES for HMDB0060022 (Urolithin A-8-O-glucuronide)

INCHI for HMDB0060022 (Urolithin A-8-O-glucuronide)

Structure for HMDB0060022 (Urolithin A-8-O-glucuronide)

3D Structure for HMDB0060022 (Urolithin A-8-O-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra