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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 18:57:53 UTC

Update Date

2022-03-07 03:18:17 UTC

HMDB ID

HMDB0240490

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Catechol glucuronide

Description

Catechol 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. Catechol glucuronide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Catechol glucuronide.

Structure

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

HMDB0240490
     RDKit          3D
Catechol glucuronide
 34 35  0  0  0  0  0  0  0  0999 V2000
   -4.3821   -2.0394    0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445   -2.0041    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -3.1689    0.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -0.7013    0.4276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1236   -0.9116    0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    0.2088    0.3969 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8453    0.0595   -0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -0.0520    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -0.0317    1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049   -0.1474    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199   -0.2890    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -0.3111   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -0.1970   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -0.2195   -2.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    1.4642    0.0333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7956    1.9786    1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.2256   -1.0862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4571    0.7060   -2.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    0.2027   -0.6038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2142    0.8425   -0.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -3.6105    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787   -0.2031    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    0.2359    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    0.0792    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512   -0.1266    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583   -0.3821    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817   -0.4245   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576   -0.3233   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    2.2495   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    1.8227    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    2.1853   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    1.4058   -2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861   -0.4515   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540    0.9285    0.8480 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
 13 14  1  0
  6 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  4  1  0
 13  8  1  0
  3 21  1  0
  4 22  1  1
  6 23  1  1
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  6
 16 30  1  0
 17 31  1  6
 18 32  1  0
 19 33  1  6
 20 34  1  0
M  END


  Mrv1652310081920572D          

 25 26  0  0  1  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  1  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  1  0  0  0
  9 16  1  1  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
 19  6  1  0  0  0  0
 12 19  1  6  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
  7 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
 10 24  1  1  0  0  0
 12 25  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240490

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=CC=CC=C2O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1

> <INCHI_KEY>
ICPYZFZFSLTYID-GOVZDWNOSA-N

> <FORMULA>
C12H14O8

> <MOLECULAR_WEIGHT>
286.236

> <EXACT_MASS>
286.068867411

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.032534264377496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.5816783826666665

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.819486048684992

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1547302284280687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827975269206

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
62.031600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240490
     RDKit          3D
Catechol glucuronide
 34 35  0  0  0  0  0  0  0  0999 V2000
   -4.3821   -2.0394    0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445   -2.0041    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -3.1689    0.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -0.7013    0.4276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1236   -0.9116    0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    0.2088    0.3969 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8453    0.0595   -0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -0.0520    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -0.0317    1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049   -0.1474    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199   -0.2890    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -0.3111   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -0.1970   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -0.2195   -2.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    1.4642    0.0333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7956    1.9786    1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.2256   -1.0862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4571    0.7060   -2.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    0.2027   -0.6038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2142    0.8425   -0.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -3.6105    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787   -0.2031    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    0.2359    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    0.0792    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512   -0.1266    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583   -0.3821    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817   -0.4245   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576   -0.3233   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    2.2495   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    1.8227    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    2.1853   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    1.4058   -2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861   -0.4515   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540    0.9285    0.8480 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
 13 14  1  0
  6 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  4  1  0
 13  8  1  0
  3 21  1  0
  4 22  1  1
  6 23  1  1
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  6
 16 30  1  0
 17 31  1  6
 18 32  1  0
 19 33  1  6
 20 34  1  0
M  END

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   21  H   UNK     0      -0.000  12.320   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.001  10.010   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.667   7.700   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6   13                                                  
CONECT    6    4    5   19                                                  
CONECT    7    8    9   14   21                                             
CONECT    8    7   10   15   22                                             
CONECT    9    7   12   16   23                                             
CONECT   10    8   11   20   24                                             
CONECT   11   10   17   18                                                  
CONECT   12    9   19   20   25                                             
CONECT   13    5                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17   11                                                            
CONECT   18   11                                                            
CONECT   19    6   12                                                       
CONECT   20   10   12                                                       
CONECT   21    7                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   12                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0240490
HETATM    1  O1  UNL     1      -4.382  -2.039   0.774  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.145  -2.004   0.524  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.411  -3.169   0.335  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.450  -0.701   0.428  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.124  -0.912   0.151  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.320   0.209   0.397  1.00  0.00           C  
HETATM    7  O4  UNL     1       0.845   0.059  -0.331  1.00  0.00           O  
HETATM    8  C4  UNL     1       2.138  -0.052   0.127  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.498  -0.032   1.452  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.805  -0.147   1.844  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.820  -0.289   0.942  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.473  -0.311  -0.392  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.172  -0.197  -0.809  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.822  -0.219  -2.160  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.093   1.464   0.033  1.00  0.00           C  
HETATM   16  O6  UNL     1      -1.796   1.979   1.121  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.063   1.226  -1.086  1.00  0.00           C  
HETATM   18  O7  UNL     1      -1.457   0.706  -2.218  1.00  0.00           O  
HETATM   19  C12 UNL     1      -3.089   0.203  -0.604  1.00  0.00           C  
HETATM   20  O8  UNL     1      -4.214   0.842  -0.141  1.00  0.00           O  
HETATM   21  H1  UNL     1      -1.904  -3.611   1.095  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.579  -0.203   1.422  1.00  0.00           H  
HETATM   23  H3  UNL     1      -0.128   0.236   1.482  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.730   0.079   2.220  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.051  -0.127   2.911  1.00  0.00           H  
HETATM   26  H6  UNL     1       5.858  -0.382   1.228  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.282  -0.425  -1.125  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.558  -0.323  -2.841  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.369   2.249  -0.272  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.281   1.823   1.931  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.544   2.185  -1.326  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.067   1.406  -2.771  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.386  -0.452  -1.460  1.00  0.00           H  
HETATM   34  H14 UNL     1      -4.254   0.929   0.848  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   21
CONECT    4    5   19   22
CONECT    5    6
CONECT    6    7   15   23
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14
CONECT   14   28
CONECT   15   16   17   29
CONECT   16   30
CONECT   17   18   19   31
CONECT   18   32
CONECT   19   20   33
CONECT   20   34
END

HMDB0240490
     RDKit          3D
Catechol glucuronide
 34 35  0  0  0  0  0  0  0  0999 V2000
   -4.3821   -2.0394    0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445   -2.0041    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -3.1689    0.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -0.7013    0.4276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1236   -0.9116    0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    0.2088    0.3969 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8453    0.0595   -0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -0.0520    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -0.0317    1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049   -0.1474    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199   -0.2890    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -0.3111   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -0.1970   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -0.2195   -2.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    1.4642    0.0333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7956    1.9786    1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.2256   -1.0862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4571    0.7060   -2.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    0.2027   -0.6038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2142    0.8425   -0.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -3.6105    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787   -0.2031    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    0.2359    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    0.0792    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512   -0.1266    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583   -0.3821    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817   -0.4245   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576   -0.3233   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    2.2495   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    1.8227    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    2.1853   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    1.4058   -2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861   -0.4515   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540    0.9285    0.8480 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
 13 14  1  0
  6 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  4  1  0
 13  8  1  0
  3 21  1  0
  4 22  1  1
  6 23  1  1
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  6
 16 30  1  0
 17 31  1  6
 18 32  1  0
 19 33  1  6
 20 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Hydroxyphenyl beta-D-glucosiduronic acid	ChEBI
2-Hydroxyphenyl beta-D-glucuronide	ChEBI
2-Hydroxyphenyl-beta-D-glucopyranosiduronic acid	ChEBI
Catechol beta-glucuronide	ChEBI
Diphenol glucuronide	ChEBI
2-Hydroxyphenyl b-D-glucosiduronate	Generator
2-Hydroxyphenyl b-D-glucosiduronic acid	Generator
2-Hydroxyphenyl beta-D-glucosiduronate	Generator
2-Hydroxyphenyl β-D-glucosiduronate	Generator
2-Hydroxyphenyl β-D-glucosiduronic acid	Generator
2-Hydroxyphenyl b-D-glucuronide	Generator
2-Hydroxyphenyl β-D-glucuronide	Generator
2-Hydroxyphenyl-b-D-glucopyranosiduronate	Generator
2-Hydroxyphenyl-b-D-glucopyranosiduronic acid	Generator
2-Hydroxyphenyl-beta-D-glucopyranosiduronate	Generator
2-Hydroxyphenyl-β-D-glucopyranosiduronate	Generator
2-Hydroxyphenyl-β-D-glucopyranosiduronic acid	Generator
Catechol b-glucuronide	Generator
Catechol β-glucuronide	Generator
Catechol b-D-glucuronide	HMDB
Catechol β-D-glucuronide	HMDB
Catechol glucuronide	ChEBI

Chemical Formula

C₁₂H₁₄O₈

Average Molecular Weight

286.236

Monoisotopic Molecular Weight

286.068867411

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=CC=CC=C2O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1

InChI Key

ICPYZFZFSLTYID-GOVZDWNOSA-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
O-glycosyl compound
Phenoxy compound
Phenol ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Hydroxy acid
Benzenoid
Pyran
Monosaccharide
Oxane
Monocyclic benzene moiety
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240490)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240490)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0240490)

Tea

Tea products (HMDB: HMDB0240490)

Fat and oil

Olive oil (HMDB: HMDB0240490)

Fruit

Fruits (HMDB: HMDB0240490)

Vegetable

Vegetables (HMDB: HMDB0240490)

Legumes (HMDB: HMDB0240490)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240490)

Nut

Nuts (HMDB: HMDB0240490)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240490)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.64	ALOGPS
logP	-0.58	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.03 m³·mol⁻¹	ChemAxon
Polarizability	26.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	155.955	30932474
DeepCCS	[M-H]-	153.613	30932474
DeepCCS	[M-2H]-	187.572	30932474
DeepCCS	[M+Na]+	163.031	30932474

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.	2.3 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4721 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.56 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	957.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	257.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	70.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	71.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	274.4 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	277.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	609.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	610.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	199.3 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	891.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	192.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	544.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	402.0 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	289.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Catechol glucuronide	[H][C@@]1(OC2=CC=CC=C2O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4379.6	Standard polar	33892256
Catechol glucuronide	[H][C@@]1(OC2=CC=CC=C2O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	2595.8	Standard non polar	33892256
Catechol glucuronide	[H][C@@]1(OC2=CC=CC=C2O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	2386.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Catechol glucuronide,1TMS,isomer #1	C[Si](C)(C)OC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	2465.2	Semi standard non polar	33892256
Catechol glucuronide,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	2389.5	Semi standard non polar	33892256
Catechol glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2O)[C@H](O)[C@H]1O	2395.2	Semi standard non polar	33892256
Catechol glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2O)O[C@H](C(=O)O)[C@H]1O	2403.3	Semi standard non polar	33892256
Catechol glucuronide,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2414.8	Semi standard non polar	33892256
Catechol glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	2446.3	Semi standard non polar	33892256
Catechol glucuronide,2TMS,isomer #10	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2O)[C@@H]1O[Si](C)(C)C	2411.6	Semi standard non polar	33892256
Catechol glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2445.9	Semi standard non polar	33892256
Catechol glucuronide,2TMS,isomer #3	C[Si](C)(C)OC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2457.4	Semi standard non polar	33892256
Catechol glucuronide,2TMS,isomer #4	C[Si](C)(C)OC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2459.6	Semi standard non polar	33892256
Catechol glucuronide,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2399.0	Semi standard non polar	33892256
Catechol glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2396.7	Semi standard non polar	33892256
Catechol glucuronide,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2396.2	Semi standard non polar	33892256
Catechol glucuronide,2TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@H]1O	2407.0	Semi standard non polar	33892256
Catechol glucuronide,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2O)[C@H](O)[C@H]1O[Si](C)(C)C	2401.0	Semi standard non polar	33892256
Catechol glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2472.1	Semi standard non polar	33892256
Catechol glucuronide,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	2432.6	Semi standard non polar	33892256
Catechol glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2468.4	Semi standard non polar	33892256
Catechol glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2462.2	Semi standard non polar	33892256
Catechol glucuronide,3TMS,isomer #4	C[Si](C)(C)OC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2472.4	Semi standard non polar	33892256
Catechol glucuronide,3TMS,isomer #5	C[Si](C)(C)OC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2481.3	Semi standard non polar	33892256
Catechol glucuronide,3TMS,isomer #6	C[Si](C)(C)OC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2476.9	Semi standard non polar	33892256
Catechol glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2418.3	Semi standard non polar	33892256
Catechol glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2441.0	Semi standard non polar	33892256
Catechol glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2421.3	Semi standard non polar	33892256
Catechol glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2525.8	Semi standard non polar	33892256
Catechol glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2540.7	Semi standard non polar	33892256
Catechol glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2522.5	Semi standard non polar	33892256
Catechol glucuronide,4TMS,isomer #4	C[Si](C)(C)OC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2512.7	Semi standard non polar	33892256
Catechol glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2492.0	Semi standard non polar	33892256
Catechol glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2597.6	Semi standard non polar	33892256
Catechol glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	2740.9	Semi standard non polar	33892256
Catechol glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	2675.5	Semi standard non polar	33892256
Catechol glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2O)[C@H](O)[C@H]1O	2663.5	Semi standard non polar	33892256
Catechol glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2O)O[C@H](C(=O)O)[C@H]1O	2678.3	Semi standard non polar	33892256
Catechol glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2693.4	Semi standard non polar	33892256
Catechol glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	2970.1	Semi standard non polar	33892256
Catechol glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	2926.5	Semi standard non polar	33892256
Catechol glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	2972.5	Semi standard non polar	33892256
Catechol glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2987.0	Semi standard non polar	33892256
Catechol glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2983.4	Semi standard non polar	33892256
Catechol glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2944.2	Semi standard non polar	33892256
Catechol glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2934.7	Semi standard non polar	33892256
Catechol glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2931.4	Semi standard non polar	33892256
Catechol glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2926.2	Semi standard non polar	33892256
Catechol glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2911.1	Semi standard non polar	33892256
Catechol glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3224.7	Semi standard non polar	33892256
Catechol glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=CC=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3115.7	Semi standard non polar	33892256
Catechol glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3217.7	Semi standard non polar	33892256
Catechol glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3224.3	Semi standard non polar	33892256
Catechol glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1O[C@@H]1O[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]1O	3189.4	Semi standard non polar	33892256
Catechol glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3203.9	Semi standard non polar	33892256
Catechol glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3197.2	Semi standard non polar	33892256
Catechol glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3139.5	Semi standard non polar	33892256
Catechol glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3167.7	Semi standard non polar	33892256
Catechol glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3135.9	Semi standard non polar	33892256
Catechol glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3384.5	Semi standard non polar	33892256
Catechol glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3410.1	Semi standard non polar	33892256
Catechol glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3380.9	Semi standard non polar	33892256
Catechol glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C	3365.9	Semi standard non polar	33892256
Catechol glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O)[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	3352.4	Semi standard non polar	33892256
Catechol glucuronide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)[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	3585.1	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 - Catechol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechol 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 - Catechol glucuronide 10V, Negative-QTOF	splash10-0a4r-0940000000-85a0e4f2c0a4f82e1e66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechol glucuronide 20V, Negative-QTOF	splash10-0a4i-2900000000-f6beb26a0414b6493deb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechol glucuronide 40V, Negative-QTOF	splash10-0a4i-9400000000-f0d11747f3429b729860	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechol glucuronide 10V, Positive-QTOF	splash10-03ei-2960000000-f97001f82c63a1cfd943	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechol glucuronide 20V, Positive-QTOF	splash10-03e9-2940000000-f155d3d940972dc4c49c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechol glucuronide 40V, Positive-QTOF	splash10-03di-4910000000-176721d32737a24b32af	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093679

KNApSAcK ID

Not Available

Chemspider ID

58827481

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75124209

PDB ID

Not Available

ChEBI ID

133689

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Catechol glucuronide (HMDB0240490)

MOL for HMDB0240490 (Catechol glucuronide)

3D MOL for HMDB0240490 (Catechol glucuronide)

3D SDF for HMDB0240490 (Catechol glucuronide)

3D-SDF for HMDB0240490 (Catechol glucuronide)

PDB for HMDB0240490 (Catechol glucuronide)

3D PDB for HMDB0240490 (Catechol glucuronide)

SMILES for HMDB0240490 (Catechol glucuronide)

INCHI for HMDB0240490 (Catechol glucuronide)

Structure for HMDB0240490 (Catechol glucuronide)

3D Structure for HMDB0240490 (Catechol glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra