MiMeDB: Showing metabocard for beta-D-Glucopyranuronic acid (MMDBc0052891)

Microbial

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:08:15 UTC

Update Date

2024-04-30 20:43:59 UTC

Metabolite ID

MMDBc0052891

Metabolite Identification

Common Name

beta-D-Glucopyranuronic acid

Description

beta-D-Glucopyranuronic acid, also known as salicylacyl glucuronide, is a natural human metabolite of acetylsilacylic acid generated in the liver by UDP glucuonyltransferase. Glucuronidation is used 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.

Structure

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

HMDB0010314
     RDKit          3D
Beta-D-Glucopyranuronic acid
 36 37  0  0  0  0  0  0  0  0999 V2000
    1.1157   -1.4401    1.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -0.6521    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    0.1316   -0.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -0.0115    0.2546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6160   -0.3439   -0.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -0.7184   -0.4926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8999   -0.4298   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181   -0.6938   -1.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    0.1612   -2.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   -0.0947    0.7952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0663   -0.9406    1.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    1.2772    0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4395    2.1215    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    1.3601    0.6926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6460    1.8265    1.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750   -0.5516    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    0.3667   -0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    0.4952   -1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887   -0.2407   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031   -1.1347    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -1.2949    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920   -2.2085    1.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822   -0.7564    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -1.8376   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637   -0.1043   -3.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    0.0177    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -0.5156    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507    1.6783    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    2.3399   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    2.0485   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    2.3617    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    0.9414   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318    1.1922   -2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5114   -0.1342   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -1.7134    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892   -2.5024    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 14  4  1  0
 21 16  1  0
  4 23  1  1
  6 24  1  1
  9 25  1  0
 10 26  1  6
 11 27  1  0
 12 28  1  1
 13 29  1  0
 14 30  1  6
 15 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 22 36  1  0
M  END


  Mrv0541 02241200502D          

 22 23  0  0  1  0            999 V2000
   18.4500   -5.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4500   -8.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8790   -7.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0210   -5.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0210   -7.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8790   -5.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5934   -6.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7355   -4.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0210   -3.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4500   -7.5529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1645   -7.1404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7355   -7.1404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1645   -6.3154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7355   -6.3154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8790   -5.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0210   -5.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3065   -4.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3065   -3.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -5.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -3.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8775   -4.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8775   -3.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 10  2  1  6  0  0  0
 11  3  1  1  0  0  0
 14  4  1  6  0  0  0
  4 16  1  0  0  0  0
 12  5  1  1  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0052891

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC(=O)C2=CC=CC=C2O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O9/c14-6-4-2-1-3-5(6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13-17H,(H,18,19)/t7-,8-,9+,10-,13-/m0/s1

> <INCHI_KEY>
IXVVXKRKCLJCKA-UNLLLRGISA-N

> <FORMULA>
C13H14O9

> <MOLECULAR_WEIGHT>
314.2449

> <EXACT_MASS>
314.063782046

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
28.10802644190356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
0.22946984700000037

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.688128870593161

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.950938943013179

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686906544261925

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
67.59370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010314
     RDKit          3D
Beta-D-Glucopyranuronic acid
 36 37  0  0  0  0  0  0  0  0999 V2000
    1.1157   -1.4401    1.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -0.6521    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    0.1316   -0.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -0.0115    0.2546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6160   -0.3439   -0.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -0.7184   -0.4926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8999   -0.4298   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181   -0.6938   -1.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    0.1612   -2.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   -0.0947    0.7952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0663   -0.9406    1.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    1.2772    0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4395    2.1215    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    1.3601    0.6926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6460    1.8265    1.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750   -0.5516    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    0.3667   -0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    0.4952   -1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887   -0.2407   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031   -1.1347    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -1.2949    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920   -2.2085    1.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822   -0.7564    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -1.8376   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637   -0.1043   -3.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    0.0177    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -0.5156    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507    1.6783    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    2.3399   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    2.0485   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    2.3617    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    0.9414   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318    1.1922   -2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5114   -0.1342   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -1.7134    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892   -2.5024    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 14  4  1  0
 21 16  1  0
  4 23  1  1
  6 24  1  1
  9 25  1  0
 10 26  1  6
 11 27  1  0
 12 28  1  1
 13 29  1  0
 14 30  1  6
 15 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 22 36  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      34.440 -11.019   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      34.440 -15.639   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      37.107 -14.099   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      31.773 -11.019   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.773 -14.099   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      37.107  -9.479   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      38.441 -11.789   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      33.106  -8.709   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      31.773  -6.399   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      34.440 -14.099   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.774 -13.329   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.106 -13.329   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.774 -11.789   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.106 -11.789   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.107 -11.019   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.773  -9.479   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.439  -8.709   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.439  -7.169   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.105  -9.479   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.105  -6.399   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.771  -8.709   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.771  -7.169   0.000  0.00  0.00           C+0
CONECT    1   13   14                                                       
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   14   16                                                       
CONECT    5   12                                                            
CONECT    6   15                                                            
CONECT    7   15                                                            
CONECT    8   16                                                            
CONECT    9   18                                                            
CONECT   10    2   11   12                                                  
CONECT   11    3   10   13                                                  
CONECT   12    5   10   14                                                  
CONECT   13    1   11   15                                                  
CONECT   14    1    4   12                                                  
CONECT   15    6    7   13                                                  
CONECT   16    4    8   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18    9   17   20                                                  
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   22                                                       
CONECT   22   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0010314
HETATM    1  O1  UNL     1       1.116  -1.440   1.325  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.483  -0.652   0.426  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.496   0.132  -0.178  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.832  -0.011   0.255  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.616  -0.344  -0.861  1.00  0.00           O  
HETATM    6  C3  UNL     1      -2.882  -0.718  -0.493  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.900  -0.430  -1.532  1.00  0.00           C  
HETATM    8  O4  UNL     1      -5.118  -0.694  -1.396  1.00  0.00           O  
HETATM    9  O5  UNL     1      -3.503   0.161  -2.721  1.00  0.00           O  
HETATM   10  C5  UNL     1      -3.347  -0.095   0.795  1.00  0.00           C  
HETATM   11  O6  UNL     1      -3.066  -0.941   1.853  1.00  0.00           O  
HETATM   12  C6  UNL     1      -2.778   1.277   0.940  1.00  0.00           C  
HETATM   13  O7  UNL     1      -3.440   2.121   0.026  1.00  0.00           O  
HETATM   14  C7  UNL     1      -1.302   1.360   0.693  1.00  0.00           C  
HETATM   15  O8  UNL     1      -0.646   1.827   1.804  1.00  0.00           O  
HETATM   16  C8  UNL     1       2.875  -0.552   0.024  1.00  0.00           C  
HETATM   17  C9  UNL     1       3.172   0.367  -0.996  1.00  0.00           C  
HETATM   18  C10 UNL     1       4.464   0.495  -1.406  1.00  0.00           C  
HETATM   19  C11 UNL     1       5.489  -0.241  -0.860  1.00  0.00           C  
HETATM   20  C12 UNL     1       5.203  -1.135   0.133  1.00  0.00           C  
HETATM   21  C13 UNL     1       3.884  -1.295   0.582  1.00  0.00           C  
HETATM   22  O9  UNL     1       3.692  -2.208   1.574  1.00  0.00           O  
HETATM   23  H1  UNL     1      -0.882  -0.756   1.041  1.00  0.00           H  
HETATM   24  H2  UNL     1      -2.867  -1.838  -0.363  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.864  -0.104  -3.629  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.468   0.018   0.766  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.048  -0.516   2.726  1.00  0.00           H  
HETATM   28  H6  UNL     1      -3.051   1.678   1.954  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.822   2.340  -0.734  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.078   2.048  -0.157  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.138   2.362   1.523  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.376   0.941  -1.424  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.732   1.192  -2.190  1.00  0.00           H  
HETATM   34  H12 UNL     1       6.511  -0.134  -1.189  1.00  0.00           H  
HETATM   35  H13 UNL     1       5.990  -1.713   0.567  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.889  -2.502   2.052  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4
CONECT    4    5   14   23
CONECT    5    6
CONECT    6    7   10   24
CONECT    7    8    8    9
CONECT    9   25
CONECT   10   11   12   26
CONECT   11   27
CONECT   12   13   14   28
CONECT   13   29
CONECT   14   15   30
CONECT   15   31
CONECT   16   17   17   21
CONECT   17   18   32
CONECT   18   19   19   33
CONECT   19   20   34
CONECT   20   21   21   35
CONECT   21   22
CONECT   22   36
END

HMDB0010314
     RDKit          3D
Beta-D-Glucopyranuronic acid
 36 37  0  0  0  0  0  0  0  0999 V2000
    1.1157   -1.4401    1.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -0.6521    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    0.1316   -0.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -0.0115    0.2546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6160   -0.3439   -0.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -0.7184   -0.4926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8999   -0.4298   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181   -0.6938   -1.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    0.1612   -2.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   -0.0947    0.7952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0663   -0.9406    1.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    1.2772    0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4395    2.1215    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    1.3601    0.6926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6460    1.8265    1.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750   -0.5516    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    0.3667   -0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    0.4952   -1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887   -0.2407   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031   -1.1347    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -1.2949    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920   -2.2085    1.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822   -0.7564    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -1.8376   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637   -0.1043   -3.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    0.0177    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -0.5156    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507    1.6783    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    2.3399   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    2.0485   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    2.3617    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    0.9414   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318    1.1922   -2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5114   -0.1342   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -1.7134    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892   -2.5024    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 14  4  1  0
 21 16  1  0
  4 23  1  1
  6 24  1  1
  9 25  1  0
 10 26  1  6
 11 27  1  0
 12 28  1  1
 13 29  1  0
 14 30  1  6
 15 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 22 36  1  0
M  END

Synonyms

Value	Source
b-D-Glucopyranuronate	Generator
b-D-Glucopyranuronic acid	Generator
beta-D-Glucopyranuronate	Generator
Β-D-glucopyranuronate	Generator
Β-D-glucopyranuronic acid	Generator
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(2-hydroxybenzoyl)oxyoxane-2-carboxylic acid	HMDB
1-(2-Hydroxybenzoate	HMDB
1-(2-Hydroxybenzoate) beta-D-glucopyranuronic acid	HMDB
1-(2-Hydroxybenzoate) beta-delta-glucopyranuronic acid	HMDB
1-(2-Hydroxybenzoic acid	HMDB
Acyl sa glucuronide	HMDB
Salicyl acyl glucuronide	HMDB
Salicylacyl glucuronide	HMDB

Molecular Formula

C₁₃H₁₄O₉

Average Mass

314.2449

Monoisotopic Mass

314.063782046

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)[C@H](OC(=O)C2=CC=CC=C2O)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C13H14O9/c14-6-4-2-1-3-5(6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13-17H,(H,18,19)/t7-,8-,9+,10-,13-/m0/s1

InChI Key

IXVVXKRKCLJCKA-UNLLLRGISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
O-hydroxybenzoic acid ester
Salicylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
Pyran
Hydroxy acid
Monosaccharide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Oxane
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	20.8 g/L	ALOGPS
logP	-0.62	ALOGPS
logP	0.23	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	67.59 m³·mol⁻¹	ChemAxon
Polarizability	28.11 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9430000000-2a4f0c4deaff6c4abb73	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive	splash10-06r6-2511119000-59f9672d4beab9a8844f	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-007a-0921000000-deba0e5c59d184c9d5e2	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-0900000000-bbf3cfca43ba05860073	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dr-6900000000-0c1d8f8007fa6b2a3c2c	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-029i-2933000000-5b35c7a1e0ad8e165c2f	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-7920000000-b2e496121f275b5584ce	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9500000000-0e8d009e9ee72ff94b65	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ox-4922000000-acce7bb9f6e3f0a62380	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9700000000-1f4af5f176d9b59ee9fe	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-f0d349229272c9b8a05a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00xr-1914000000-4de49b2233eaa00d2452	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1931000000-366fb65d354fc06e6d41	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0g4l-9600000000-054bb7d4dc56cf6bd12e	2021-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	364.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	188.7
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	193.9
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	344.4
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	294.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	238.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1388.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	548.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	668.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	154.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	236.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	165.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	71.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	269.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	447.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	88.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	240.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1064.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	636.3

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)C2=CC=CC=C2O)O[C@H](C(=O)O)[C@H]1O	standard non polar	2025-10-24	1766.12
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_2	C[Si](C)(C)O[C@H]1[C@H](OC(=O)C2=CC=CC=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	standard non polar	2025-10-24	2314.07
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_3	C[Si](C)(C)OC1=CC=CC=C1C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	standard non polar	2025-10-24	1604.86
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O)[C@H]1O	standard non polar	2025-10-24	2119.08
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	standard non polar	2025-10-24	1768.65
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_6	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)C2=CC=CC=C2O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1913.04
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_7	C[Si](C)(C)OC1=CC=CC=C1C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	2075.45
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	1487.69
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2191.48
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_10	C[Si](C)(C)OC1=CC=CC=C1C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1704.48
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	standard non polar	2025-10-24	2106.57
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_12	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	1996.59
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	standard non polar	2025-10-24	2104.11
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_14	C[Si](C)(C)OC1=CC=CC=C1C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	standard non polar	2025-10-24	1469.52
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1170.9
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_16	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)C2=CC=CC=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1099.39
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	1905.04
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_18	C[Si](C)(C)OC1=CC=CC=C1C(=O)O[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	standard non polar	2025-10-24	2399.44
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_19	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	1856.79
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_20	C[Si](C)(C)OC1=CC=CC=C1C(=O)O[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	standard non polar	2025-10-24	1639.49
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_21	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2074.04
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_22	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	standard non polar	2025-10-24	1340.05
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_23	C[Si](C)(C)OC1=CC=CC=C1C(=O)O[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	standard non polar	2025-10-24	2545.67
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_24	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1931.83
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_25	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1539.19
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_26	C[Si](C)(C)OC1=CC=CC=C1C(=O)O[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	standard non polar	2025-10-24	2396.52
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_27	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	3027.54
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_28	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	1923.96
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_29	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1503.11
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_30	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2046.94
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_31	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=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	standard non polar	2025-10-24	3004.72
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)C2=CC=CC=C2O)O[C@H](C(=O)O)[C@H]1O	standard polar	2025-10-24	2450.16
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_2	C[Si](C)(C)O[C@H]1[C@H](OC(=O)C2=CC=CC=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	standard polar	2025-10-24	1453.2
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_3	C[Si](C)(C)OC1=CC=CC=C1C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	standard polar	2025-10-24	2632.57
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O)[C@H]1O	standard polar	2025-10-24	2178.57
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	standard polar	2025-10-24	2456.48
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_6	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)C2=CC=CC=C2O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1655.61
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_7	C[Si](C)(C)OC1=CC=CC=C1C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	2415.01
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	2106.48
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	3314.89
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_10	C[Si](C)(C)OC1=CC=CC=C1C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2534.76
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	standard polar	2025-10-24	2108.97
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_12	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	943.91
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	standard polar	2025-10-24	2543.32
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_14	C[Si](C)(C)OC1=CC=CC=C1C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	standard polar	2025-10-24	2315.31
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1928.31
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_16	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)C2=CC=CC=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1829.13
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	1709.0
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_18	C[Si](C)(C)OC1=CC=CC=C1C(=O)O[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	standard polar	2025-10-24	1647.99
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_19	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	1590.36
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_20	C[Si](C)(C)OC1=CC=CC=C1C(=O)O[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	standard polar	2025-10-24	2680.76
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_21	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1990.48
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_22	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	standard polar	2025-10-24	1747.81
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_23	C[Si](C)(C)OC1=CC=CC=C1C(=O)O[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	standard polar	2025-10-24	1820.19
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_24	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2642.79
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_25	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2849.04
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_26	C[Si](C)(C)OC1=CC=CC=C1C(=O)O[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	standard polar	2025-10-24	2044.43
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_27	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1938.66
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_28	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	1888.98
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_29	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2079.13
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_30	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2963.93
Gas Chromatography	beta-D-Glucopyranuronic acid_TMS_31	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)C2=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	standard polar	2025-10-24	2251.3

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192459	Beta-glucuronidase	Enzyme	P08236	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
Trehalose Degradation I (Low Osmolarity)		Escherichia coli Pseudomonas aeruginosa Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Pseudomonas aeruginosa PA7 Escherichia coli CFT073 Ochrobactrum anthropi Pseudomonas stutzeri Klebsiella pneumoniae Pseudomonas fluorescens Pf-5 Salmonella enterica Helicobacter pylori Rhodospirillum rubrum ATCC 11170 Aromatoleum aromaticum EbN1 Methylobacterium nodulans Ochrobactrum anthropi ATCC 49188 Ochrobactrum intermedium LMG 3301 Spirochaeta thermophila Burkholderia cepacia Pseudomonas fluorescens Pseudomonas putida Pseudomonas syringae Xanthomonas campestris Bradyrhizobium japonicum Mesorhizobium loti Sinorhizobium meliloti Methylococcus capsulatus Neisseria flavescens Neisseria gonorrhoeae Neisseria mucosa Chromobacterium violaceum Citrobacter koseri Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Aeromonas hydrophila Desulfovibrio salexigens Desulfovibrio piger Desulfobacterium autotrophicum Xylella fastidiosa Roseobacter denitrificans Neisseria subflava Thiobacillus denitrificans Stenotrophomonas maltophilia Burkholderia vietnamiensis Enterobacter cancerogenus Burkholderia multivorans Burkholderia cenocepacia Citrobacter youngae Burkholderia ambifaria Desulfovibrio magneticus Methylocella silvestris Escherichia albertii Geobacter bemidjiensis Syntrophus aciditrophicus Agrobacterium tumefaciens Campylobacter jejuni Klebsiella variicola Aeromonas hydrophila subsp. hydrophila ATCC 7966 Agrobacterium tumefaciens str. C58 Bradyrhizobium japonicum USDA 110 Campylobacter jejuni subsp. doylei 269.97 Citrobacter koseri ATCC BAA-895 Cronobacter sakazakii ATCC BAA-894 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Helicobacter pylori J99 Helicobacter pylori G27 Helicobacter pylori P12 Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Mesorhizobium loti MAFF303099 Methylobacterium radiotolerans JCM 2831 Methylobacterium populi BJ001 Neisseria gonorrhoeae FA 1090 Neisseria meningitidis MC58 Neisseria meningitidis Z2491 Neisseria meningitidis FAM18 Neisseria meningitidis 053442 Neisseria gonorrhoeae NCCP11945 Escherichia coli 042 Edwardsiella tarda FL6-60 Pseudomonas putida KT2440 Pseudomonas fluorescens Pf0-1 Pseudomonas stutzeri A1501 Pseudomonas fluorescens SBW25 Pseudomonas putida GB-1 Rhizobium leguminosarum bv. viciae 3841 Rhizobium leguminosarum bv. trifolii WSM2304 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella dysenteriae Sd197 Shigella flexneri 5 str. 8401 Stenotrophomonas maltophilia K279a Stenotrophomonas maltophilia R551-3 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Beijerinckia indica Bradyrhizobium elkanii Methylobacterium mesophilicum Methylobacterium mesophilicum SR1.6/6 Rhizobium etli Azorhizobium caulinodans Xanthobacter autotrophicus Burkholderia cepacia GG4 Lautropia mirabilis Lautropia mirabilis ATCC 51599 Kingella oralis Kingella oralis ATCC 51147 Neisseria cinerea ATCC 14685 Neisseria elongata Neisseria elongata subsp. glycolytica ATCC 29315 Neisseria macacae Neisseria macacae ATCC 33926 Neisseria meningitidis Neisseria mucosa ATCC 25996 Neisseria subflava NJ9703 Nitrosospira multiformis Bilophila wadsworthia 3_1_6 Desulfovibrio piger ATCC 29098 Aeromonas caviae Aeromonas media Aeromonas veronii Succinatimonas hippei Succinatimonas hippei YIT 12066 Succinivibrio dextrinosolvens Allochromatium vinosum Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Tatumella ptyseos Tatumella ptyseos ATCC 33301 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Serratia marcescens subsp. marcescens Db11 Yersinia enterocolitica Yersinia pestis Yersinia pseudotuberculosis Legionella pneumophila Francisella tularensis Thermomonospora curvata Ralstonia eutropha H16 Xanthomonas campestris pv. campestris str. ATCC 33913 Xanthomonas campestris pv. campestris str. B100 Xanthomonas campestris pv. campestris str. 8004 Streptosporangium roseum DSM 43021 Thermomonospora curvata DSM 43183 Paraburkholderia graminis C4D1M Klebsiella aerogenes KCTC 2190 Acaryochloris marina MBIC11017 Acidobacterium capsulatum ATCC 51196 Aeromonas salmonicida subsp. salmonicida A449 Agrobacterium vitis S4 Agrobacterium radiobacter K84 Alkalilimnicola ehrlichii MLHE-1 Anabaena variabilis ATCC 29413 Azorhizobium caulinodans ORS 571 Azotobacter vinelandii DJ Beijerinckia indica subsp. indica ATCC 9039 Bradyrhizobium sp. ORS278 Bradyrhizobium sp. BTAi1 Brucella melitensis bv. 1 str. 16M Brucella abortus bv. 1 str. 9-941 Brucella ovis ATCC 25840 Brucella canis ATCC 23365 Brucella suis ATCC 23445 Brucella abortus S19 Brucella melitensis ATCC 23457 Brucella microti CCM 4915 Burkholderia mallei ATCC 23344 Burkholderia pseudomallei 1710b Burkholderia sp. 383 Burkholderia xenovorans LB400 Burkholderia ambifaria AMMD Burkholderia mallei NCTC 10229 Burkholderia pseudomallei 1106a Burkholderia vietnamiensis G4 Burkholderia cenocepacia MC0-3 Burkholderia ambifaria MC40-6 Burkholderia phymatum STM815 Burkholderia phytofirmans PsJN Burkholderia cenocepacia J2315 Burkholderia rhizoxinica HKI 454 Candidatus Liberibacter asiaticus str. psy62 Caulobacter crescentus CB15 Caulobacter crescentus NA1000 Caulobacter segnis ATCC 21756 Cellulophaga algicola DSM 14237 Cellvibrio japonicus Ueda107 Chloroflexus aurantiacus J-10-fl Chloroflexus aggregans DSM 9485 Chromohalobacter salexigens DSM 3043 Citrobacter rodentium ICC168 Colwellia psychrerythraea 34H Cronobacter turicensis z3032 Cupriavidus metallidurans CH34 Cupriavidus taiwanensis LMG 19424 Cupriavidus necator N-1 Cyanothece sp. ATCC 51142 Cyanothece sp. PCC 8801 Cyanothece sp. PCC 7424 Desulfitobacterium hafniense Y51 Desulfitobacterium hafniense DCB-2 Desulfobacterium autotrophicum HRM2 Desulfomicrobium baculatum DSM 4028 Desulfotalea psychrophila LSv54 Desulfovibrio vulgaris str. Hildenborough Desulfovibrio vulgaris DP4 Desulfovibrio magneticus RS-1 Desulfovibrio salexigens DSM 2638 Dickeya dadantii Ech703 Dickeya zeae Ech1591 Dickeya dadantii Ech586 Dickeya dadantii 3937 Dinoroseobacter shibae DFL 12 Edwardsiella ictaluri 93-146 Enterobacter sp. 638 Enterobacter cloacae SCF1 Erwinia tasmaniensis Et1/99 Erwinia amylovora CFBP1430 Erwinia billingiae Eb661 Erythrobacter litoralis HTCC2594 Ferrimonas balearica DSM 9799 Francisella tularensis subsp. holarctica LVS Geobacter bemidjiensis Bem Geobacter sp. M18 Gloeobacter violaceus PCC 7421 Gluconacetobacter diazotrophicus PAl 5 Gluconobacter oxydans 621H Granulibacter bethesdensis CGDNIH1 Hahella chejuensis KCTC 2396 Halorhodospira halophila SL1 Halothiobacillus neapolitanus c2 Helicobacter acinonychis str. Sheeba Helicobacter mustelae 12198 Helicobacter pylori B8 Helicobacter felis ATCC 49179 Helicobacter bizzozeronii CIII-1 Hyphomonas neptunium ATCC 15444 Jannaschia sp. CCS1 Klebsiella pneumoniae 342 Lawsonia intracellularis PHE/MN1-00 Legionella pneumophila subsp. pneumophila str. Philadelphia 1 Legionella pneumophila str. Lens Legionella longbeachae NSW150 Leptothrix cholodnii SP-6 Magnetospirillum magneticum AMB-1 Maricaulis maris MCS10 Marinobacter aquaeolei VT8 Marinomonas mediterranea MMB-1 Marinomonas posidonica IVIA-Po-181 Methylobacterium chloromethanicum CM4 Methylobacterium nodulans ORS 2060 Methylobacterium extorquens AM1 Methylobacterium extorquens DM4 Methylocella silvestris BL2 Microcystis aeruginosa NIES-843 Neisseria meningitidis alpha14 Neisseria lactamica 020-06 Nitrobacter winogradskyi Nb-255 Nitrobacter hamburgensis X14 Nitrosococcus oceani ATCC 19707 Nitrosococcus halophilus Nc4 Nitrosomonas eutropha C91 Nitrosospira multiformis ATCC 25196 Nostoc sp. PCC 7120 Nostoc punctiforme PCC 73102 Novosphingobium aromaticivorans DSM 12444 Xanthomonas axonopodis pv. citri str. 306 Nitrosomonas europaea ATCC 19718 Chromobacterium violaceum ATCC 12472 Synechococcus sp. JA-2-3B'a(2-13) Sorangium cellulosum 'So ce 56' Alteromonas macleodii str. 'Deep ecotype' Rhodobacter capsulatus SB1003 Pantoea ananatis LMG 20103 Paracoccus denitrificans PD1222 Parvibaculum lavamentivorans DS-1 Pectobacterium atrosepticum SCRI1043 Phenylobacterium zucineum HLK1 Photorhabdus luminescens subsp. laumondii TTO1 Photorhabdus asymbiotica subsp. asymbiotica ATCC 43949 Polaromonas naphthalenivorans CJ2 Prochlorococcus marinus subsp. marinus str. CCMP1375 Prochlorococcus marinus str. MIT 9313 Prochlorococcus marinus subsp. pastoris str. CCMP1986 Prochlorococcus marinus str. NATL2A Prochlorococcus marinus str. MIT 9312 Prochlorococcus marinus str. AS9601 Prochlorococcus marinus str. MIT 9515 Prochlorococcus marinus str. NATL1A Prochlorococcus marinus str. MIT 9303 Prochlorococcus marinus str. MIT 9301 Prochlorococcus marinus str. MIT 9215 Prochlorococcus marinus str. MIT 9211 Pseudoalteromonas haloplanktis TAC125 Pseudomonas syringae pv. tomato str. DC3000 Pseudomonas syringae pv. phaseolicola 1448A Pseudomonas syringae pv. syringae B728a Pseudomonas entomophila L48 Pseudomonas fulva 12-X Psychromonas ingrahamii 37 Ralstonia solanacearum GMI1000 Rhizobium etli CFN 42 Rhizobium etli CIAT 652 Rhizobium leguminosarum bv. trifolii WSM1325 Rhodospirillum centenum SW Roseobacter denitrificans OCh 114 Roseobacter litoralis Och 149 Ruegeria pomeroyi DSS-3 Ruegeria sp. TM1040 Saccharophagus degradans 2-40 Salmonella enterica subsp. enterica serovar Paratyphi A str. Shigella flexneri 2a str. 301 Shigella boydii Sb227 Shigella boydii CDC 3083-94 Sinorhizobium meliloti 1021 Sinorhizobium medicae WSM419 Sphingobium japonicum UT26S Sphingomonas wittichii RW1 Sphingopyxis alaskensis RB2256 Spirochaeta thermophila DSM 6192 Synechococcus sp. WH 8102 Synechococcus sp. CC9902 Synechococcus sp. JA-3-3Ab Synechococcus sp. CC9311 Synechococcus sp. WH 7803 Synechococcus sp. RCC307 Syntrophus aciditrophicus SB Teredinibacter turnerae T7901 Thioalkalivibrio sp. K90mix Thiobacillus denitrificans ATCC 25259 Tolumonas auensis DSM 9187 Verminephrobacter eiseniae EF01-2 Waddlia chondrophila WSU 86-1044 Xanthobacter autotrophicus Py2 Xanthomonas oryzae pv. oryzae KACC10331 Xanthomonas campestris pv. vesicatoria str. 85-10 Xanthomonas oryzae pv. oryzae PXO99A Xenorhabdus nematophila ATCC 19061 Xylella fastidiosa 9a5c Xylella fastidiosa Temecula1 Xylella fastidiosa M23 Zymomonas mobilis subsp. pomaceae ATCC 29192 Neisseria meningitidis serogroup C Atlantibacter hermannii NBRC 105704 Klebsiella michiganensis KCTC 1686 Chania multitudinisentens RB-25

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0019360	alpha,alpha-Trehalose 6-phosphate	beta-D-Glucose 6-phosphate	Trehalose-6-phosphate hydrolase	Hydrolysis of bond	PathBank	31602464
MMDBr0019361	beta-D-Glucopyranuronic acid	Glucose 6-phosphate	Glucokinase	Phosphorylation	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0010314

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027466

KNApSAcK ID

Not Available

Chemspider ID

147725

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

168876

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Shen JJ, Wanwimolruk S, Roberts MS: Novel direct high-performance liquid chromatographic method for determination of salicylate glucuronide conjugates in human urine. J Chromatogr. 1991 Apr 19;565(1-2):309-20. doi: 10.1016/0378-4347(91)80392-p. [PubMed:1874875 ]
Patel DK, Notarianni LJ, Bennett PN: Comparative metabolism of high doses of aspirin in man and rat. Xenobiotica. 1990 Aug;20(8):847-54. doi: 10.3109/00498259009046898. [PubMed:2219967 ]
Day RO, Furst DE, Dromgoole SH, Paulus HE: Changes in salicylate serum concentration and metabolism during chronic dosing in normal volunteers. Biopharm Drug Dispos. 1988 May-Jun;9(3):273-83. doi: 10.1002/bod.2510090306. [PubMed:3395669 ]
Dickinson RG, Baker PV, King AR: Studies on the reactivity of acyl glucuronides--VII. Salicyl acyl glucuronide reactivity in vitro and covalent binding of salicylic acid to plasma protein of humans taking aspirin. Biochem Pharmacol. 1994 Feb 9;47(3):469-76. doi: 10.1016/0006-2952(94)90177-5. [PubMed:8117314 ]
Liu JH, Smith PC: Direct analysis of salicylic acid, salicyl acyl glucuronide, salicyluric acid and gentisic acid in human plasma and urine by high-performance liquid chromatography. J Chromatogr B Biomed Appl. 1996 Jan 12;675(1):61-70. doi: 10.1016/0378-4347(95)00337-1. [PubMed:8634769 ]

Showing metabocard for beta-D-Glucopyranuronic acid (MMDBc0052891)

MOL for #<Metabolite:0x00007f9aca2a1518>

3D MOL for #<Metabolite:0x00007f9aca2a1518>

3D SDF for #<Metabolite:0x00007f9aca2a1518>

3D-SDF for #<Metabolite:0x00007f9aca2a1518>

PDB for #<Metabolite:0x00007f9aca2a1518>

3D PDB for #<Metabolite:0x00007f9aca2a1518>

SMILES for #<Metabolite:0x00007f9aca2a1518>

INCHI for #<Metabolite:0x00007f9aca2a1518>

Structure for #<Metabolite:0x00007f9aca2a1518>

3D Structure for #<Metabolite:0x00007f9aca2a1518>