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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:42:51 UTC

Update Date

2022-03-07 02:57:12 UTC

HMDB ID

HMDB0041787

Secondary Accession Numbers

HMDB41787

Metabolite Identification

Common Name

Urolithin B 3-O-glucuronide

Description

Urolithin B 3-O-glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Urolithin B 3-O-glucuronide.

Structure

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


  Mrv1652309121709242D          

 28 31  0  0  1  0            999 V2000
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    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
    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
   -0.1105    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
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 16 24  1  1  0  0  0
 15 25  1  6  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END

HMDB0041787
     RDKit          3D
Urolithin B 3-O-glucuronide
 44 47  0  0  0  0  0  0  0  0999 V2000
    4.4180   -2.4743    1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484   -2.0921    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677   -2.7996   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453   -0.9104    0.3097 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0618   -0.3056    1.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925    0.5752    0.5828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1531    0.9308    1.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    0.6199    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    1.0446    2.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835    0.7712    1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    0.0672    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -0.3503   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -0.0801    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -1.0267   -1.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -1.3077   -1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -1.9521   -2.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556   -0.9098   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9718   -1.1941   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9257   -0.7798    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691   -0.0606    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439    0.2313    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896   -0.1883    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    1.7597    0.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1068    2.5502   -0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774    1.1700   -0.9597 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7283    2.1586   -1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    0.1646   -0.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7973   -0.4043   -1.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -3.5911   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -1.1316   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    0.0084   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    1.5966    2.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210    1.1095    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -0.4451   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455   -1.7590   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648   -1.0159   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831    0.2251    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941    0.7831    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    2.2947    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    3.1767   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    0.5979   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    2.3851   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336    0.6842    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6688   -0.1261   -0.6230 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  2  0
 20 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  4  1  0
 13  8  1  0
 22 17  1  0
 22 11  1  0
  3 29  1  0
  4 30  1  6
  6 31  1  6
  9 32  1  0
 10 33  1  0
 13 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  1
 24 40  1  0
 25 41  1  6
 26 42  1  0
 27 43  1  1
 28 44  1  0
M  END


  Mrv1652309121709242D          

 28 31  0  0  1  0            999 V2000
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    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
    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
   -0.1105    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
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 16 24  1  1  0  0  0
 15 25  1  6  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041787

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O9/c20-13-14(21)16(17(23)24)28-19(15(13)22)26-8-5-6-10-9-3-1-2-4-11(9)18(25)27-12(10)7-8/h1-7,13-16,19-22H,(H,23,24)/t13-,14-,15+,16-,19+/m0/s1

> <INCHI_KEY>
MHBWCULXQBVPQT-KSPMYQCISA-N

> <FORMULA>
C19H16O9

> <MOLECULAR_WEIGHT>
388.3249

> <EXACT_MASS>
388.07943211

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.5817940721344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.6739685643333334

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216819598710547

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1869048816173264

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697279613

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
90.9318

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041787
     RDKit          3D
Urolithin B 3-O-glucuronide
 44 47  0  0  0  0  0  0  0  0999 V2000
    4.4180   -2.4743    1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484   -2.0921    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677   -2.7996   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453   -0.9104    0.3097 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0618   -0.3056    1.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925    0.5752    0.5828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1531    0.9308    1.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    0.6199    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    1.0446    2.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835    0.7712    1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    0.0672    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -0.3503   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -0.0801    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -1.0267   -1.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -1.3077   -1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -1.9521   -2.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556   -0.9098   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9718   -1.1941   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9257   -0.7798    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691   -0.0606    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439    0.2313    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896   -0.1883    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    1.7597    0.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1068    2.5502   -0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774    1.1700   -0.9597 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7283    2.1586   -1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    0.1646   -0.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7973   -0.4043   -1.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -3.5911   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -1.1316   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    0.0084   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    1.5966    2.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210    1.1095    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -0.4451   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455   -1.7590   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648   -1.0159   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831    0.2251    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941    0.7831    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    2.2947    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    3.1767   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    0.5979   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    2.3851   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336    0.6842    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6688   -0.1261   -0.6230 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  2  0
 20 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  4  1  0
 13  8  1  0
 22 17  1  0
 22 11  1  0
  3 29  1  0
  4 30  1  6
  6 31  1  6
  9 32  1  0
 10 33  1  0
 13 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  1
 24 40  1  0
 25 41  1  6
 26 42  1  0
 27 43  1  1
 28 44  1  0
M  END

HEADER    PROTEIN                                 12-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-17         0                                  
HETATM    1  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.056  -0.564   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.366  -1.897   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.136  -3.231   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.136  -0.564   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.746  -4.565   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.184  -3.231   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17                                                            
CONECT   24   16                                                            
CONECT   25   15                                                            
CONECT   26    8   27                                                       
CONECT   27   26    4   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0041787
HETATM    1  O1  UNL     1       4.418  -2.474   1.975  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.548  -2.092   0.791  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.368  -2.800  -0.064  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.845  -0.910   0.310  1.00  0.00           C  
HETATM    5  O3  UNL     1       3.062  -0.306   1.280  1.00  0.00           O  
HETATM    6  C3  UNL     1       2.193   0.575   0.583  1.00  0.00           C  
HETATM    7  O4  UNL     1       1.153   0.931   1.394  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.170   0.620   1.141  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.144   1.045   2.055  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.484   0.771   1.868  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.947   0.067   0.778  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.991  -0.350  -0.121  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.629  -0.080   0.056  1.00  0.00           C  
HETATM   14  O5  UNL     1      -2.397  -1.027  -1.177  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.661  -1.308  -1.392  1.00  0.00           C  
HETATM   16  O6  UNL     1      -4.022  -1.952  -2.404  1.00  0.00           O  
HETATM   17  C11 UNL     1      -4.656  -0.910  -0.519  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.972  -1.194  -0.728  1.00  0.00           C  
HETATM   19  C13 UNL     1      -6.926  -0.780   0.164  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.569  -0.061   1.303  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.244   0.231   1.523  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.290  -0.188   0.622  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.991   1.760   0.057  1.00  0.00           C  
HETATM   24  O7  UNL     1       2.107   2.550  -0.674  1.00  0.00           O  
HETATM   25  C18 UNL     1       3.977   1.170  -0.960  1.00  0.00           C  
HETATM   26  O8  UNL     1       4.728   2.159  -1.557  1.00  0.00           O  
HETATM   27  C19 UNL     1       4.809   0.165  -0.204  1.00  0.00           C  
HETATM   28  O9  UNL     1       5.797  -0.404  -1.003  1.00  0.00           O  
HETATM   29  H1  UNL     1       5.001  -3.591  -0.607  1.00  0.00           H  
HETATM   30  H2  UNL     1       3.158  -1.132  -0.553  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.889   0.008  -0.310  1.00  0.00           H  
HETATM   32  H4  UNL     1      -0.808   1.597   2.916  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.221   1.110   2.589  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.048  -0.445  -0.697  1.00  0.00           H  
HETATM   35  H7  UNL     1      -6.245  -1.759  -1.624  1.00  0.00           H  
HETATM   36  H8  UNL     1      -7.965  -1.016  -0.021  1.00  0.00           H  
HETATM   37  H9  UNL     1      -7.383   0.225   1.950  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.994   0.783   2.402  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.503   2.295   0.858  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.601   3.177  -0.114  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.346   0.598  -1.675  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.272   2.385  -2.429  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.234   0.684   0.680  1.00  0.00           H  
HETATM   44  H16 UNL     1       6.669  -0.126  -0.623  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5   27   30
CONECT    5    6
CONECT    6    7   23   31
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   32
CONECT   10   11   11   33
CONECT   11   12   22
CONECT   12   13   13   14
CONECT   13   34
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18   22
CONECT   18   19   35
CONECT   19   20   20   36
CONECT   20   21   37
CONECT   21   22   22   38
CONECT   23   24   25   39
CONECT   24   40
CONECT   25   26   27   41
CONECT   26   42
CONECT   27   28   43
CONECT   28   44
END

HMDB0041787
     RDKit          3D
Urolithin B 3-O-glucuronide
 44 47  0  0  0  0  0  0  0  0999 V2000
    4.4180   -2.4743    1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484   -2.0921    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677   -2.7996   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453   -0.9104    0.3097 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0618   -0.3056    1.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925    0.5752    0.5828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1531    0.9308    1.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    0.6199    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    1.0446    2.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835    0.7712    1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    0.0672    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -0.3503   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -0.0801    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -1.0267   -1.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -1.3077   -1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -1.9521   -2.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556   -0.9098   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9718   -1.1941   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9257   -0.7798    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691   -0.0606    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439    0.2313    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896   -0.1883    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    1.7597    0.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1068    2.5502   -0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774    1.1700   -0.9597 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7283    2.1586   -1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    0.1646   -0.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7973   -0.4043   -1.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -3.5911   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -1.1316   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    0.0084   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    1.5966    2.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210    1.1095    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -0.4451   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455   -1.7590   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648   -1.0159   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831    0.2251    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941    0.7831    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    2.2947    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    3.1767   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    0.5979   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    2.3851   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336    0.6842    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6688   -0.1261   -0.6230 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  2  0
 20 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  4  1  0
 13  8  1  0
 22 17  1  0
 22 11  1  0
  3 29  1  0
  4 30  1  6
  6 31  1  6
  9 32  1  0
 10 33  1  0
 13 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  1
 24 40  1  0
 25 41  1  6
 26 42  1  0
 27 43  1  1
 28 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylate	HMDB
3,4,5-trihydroxy-6-(6-oxo-6H-benzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid	HMDB
urolithin-3-glucuronide	HMDB
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({6-Oxo-6H-Benzo[C]Chromen-3-Yl}Oxy)Oxane-2-Carboxylic acid	HMDB

Chemical Formula

C₁₉H₁₆O₉

Average Molecular Weight

388.3249

Monoisotopic Molecular Weight

388.07943211

IUPAC Name

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

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({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=CC3=C(C=C2)C2=CC=CC=C2C(=O)O3)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C19H16O9/c20-13-14(21)16(17(23)24)28-19(15(13)22)26-8-5-6-10-9-3-1-2-4-11(9)18(25)27-12(10)7-8/h1-7,13-16,19-22H,(H,23,24)/t13-,14-,15+,16-,19+/m0/s1

InChI Key

MHBWCULXQBVPQT-KSPMYQCISA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.56 g/L	ALOGPS
logP	0.52	ALOGPS
logP	0.67	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.93 m³·mol⁻¹	ChemAxon
Polarizability	36.58 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]+	190.735	31661259
DarkChem	[M-H]-	186.677	31661259
DeepCCS	[M+H]+	180.009	30932474
DeepCCS	[M-H]-	177.614	30932474
DeepCCS	[M-2H]-	210.498	30932474
DeepCCS	[M+Na]+	185.922	30932474
AllCCS	[M+H]+	188.6	32859911
AllCCS	[M+H-H2O]+	185.9	32859911
AllCCS	[M+NH4]+	191.2	32859911
AllCCS	[M+Na]+	191.9	32859911
AllCCS	[M-H]-	186.2	32859911
AllCCS	[M+Na-2H]-	185.9	32859911
AllCCS	[M+HCOO]-	185.7	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.	5.17 minutes	32390414
Predicted by Siyang on May 30, 2022	11.0186 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1642.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	226.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	120.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	343.3 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	377.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	202.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	618.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	410.9 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	1366.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	237.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	268.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	407.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	253.6 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	140.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Urolithin B 3-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2)C2=CC=CC=C2C(=O)O3)O[C@@H]([C@H]1O)C(O)=O	4672.5	Standard polar	33892256
Urolithin B 3-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2)C2=CC=CC=C2C(=O)O3)O[C@@H]([C@H]1O)C(O)=O	3263.5	Standard non polar	33892256
Urolithin B 3-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2)C2=CC=CC=C2C(=O)O3)O[C@@H]([C@H]1O)C(O)=O	3795.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Urolithin B 3-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=CC=C23)O[C@H](C(=O)O)[C@H]1O	3639.4	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3649.8	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)[C@H](O)[C@H]1O	3651.4	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	3637.3	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)[C@@H]1O[Si](C)(C)C	3587.6	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3599.4	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C	3574.6	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3601.6	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	3593.7	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3608.8	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3594.5	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3611.2	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3606.9	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3618.0	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3667.4	Semi standard non polar	33892256
Urolithin B 3-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=CC=C23)O[C@H](C(=O)O)[C@H]1O	3925.7	Semi standard non polar	33892256
Urolithin B 3-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=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3939.3	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)[C@H](O)[C@H]1O	3916.0	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	3935.1	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)[C@@H]1O[Si](C)(C)C(C)(C)C	4140.4	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4130.0	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4118.1	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4153.8	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4143.1	Semi standard non polar	33892256
Urolithin B 3-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=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4148.7	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4329.4	Semi standard non polar	33892256
Urolithin B 3-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=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	4325.0	Semi standard non polar	33892256
Urolithin B 3-O-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC=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	4318.5	Semi standard non polar	33892256
Urolithin B 3-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=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	4349.7	Semi standard non polar	33892256
Urolithin B 3-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=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	4500.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin B 3-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c00-9154000000-19aa225d277ec8d7b5d0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin B 3-O-glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-03di-2022139000-70524de478491667ce5b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin B 3-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 B 3-O-glucuronide 10V, Positive-QTOF	splash10-03dr-0189000000-d7c82014c960ceb3b66e	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin B 3-O-glucuronide 20V, Positive-QTOF	splash10-03di-0191000000-f4d7d4e7955ef2a240d5	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin B 3-O-glucuronide 40V, Positive-QTOF	splash10-03di-4590000000-2f2cb51b07aa49527a46	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin B 3-O-glucuronide 10V, Negative-QTOF	splash10-01pc-0149000000-f0ed8cb967c76cf270cd	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin B 3-O-glucuronide 20V, Negative-QTOF	splash10-03di-1193000000-d2cad51c99ec4dae7285	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin B 3-O-glucuronide 40V, Negative-QTOF	splash10-03di-3390000000-64e86588ba8459991889	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin B 3-O-glucuronide 10V, Negative-QTOF	splash10-02vr-0329000000-0aee3fb317b2f54da1d0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin B 3-O-glucuronide 20V, Negative-QTOF	splash10-03di-2092000000-16ebb008c8a7bf9f15bc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin B 3-O-glucuronide 40V, Negative-QTOF	splash10-03e9-0970000000-5b73a2f2927b0db3eb74	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin B 3-O-glucuronide 10V, Positive-QTOF	splash10-03dr-0097000000-bb09091b091b5c55cbf4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin B 3-O-glucuronide 20V, Positive-QTOF	splash10-03di-0198000000-0a785c163bea8110f1c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin B 3-O-glucuronide 40V, Positive-QTOF	splash10-03di-3296000000-6406c245588442ea3ed2	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 1039	20218618	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 1039	16988113	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

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029962

KNApSAcK ID

Not Available

Chemspider ID

30777654

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101495881

PDB ID

Not Available

ChEBI ID

88848

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Urolithin B 3-O-glucuronide (HMDB0041787)

MOL for HMDB0041787 (Urolithin B 3-O-glucuronide)

3D MOL for HMDB0041787 (Urolithin B 3-O-glucuronide)

3D SDF for HMDB0041787 (Urolithin B 3-O-glucuronide)

3D-SDF for HMDB0041787 (Urolithin B 3-O-glucuronide)

PDB for HMDB0041787 (Urolithin B 3-O-glucuronide)

3D PDB for HMDB0041787 (Urolithin B 3-O-glucuronide)

SMILES for HMDB0041787 (Urolithin B 3-O-glucuronide)

INCHI for HMDB0041787 (Urolithin B 3-O-glucuronide)

Structure for HMDB0041787 (Urolithin B 3-O-glucuronide)

3D Structure for HMDB0041787 (Urolithin B 3-O-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra