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Showing metabocard for 4-O-Methylglucuronic acid (HMDB0302222)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:06:10 UTC
Update Date2021-09-23 16:06:10 UTC
HMDB IDHMDB0302222
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-O-Methylglucuronic acid
Description4-o-methylglucuronic acid belongs to glucuronic acid derivatives class of compounds. Those are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. 4-o-methylglucuronic acid is soluble (in water) and a weakly acidic compound (based on its pKa). 4-o-methylglucuronic acid can be found in cashew nut and european plum, which makes 4-o-methylglucuronic acid a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302222 (4-O-Methylglucuronic acid)


  Mrv1533007131513282D          

 18 17  0  0  1  0            999 V2000
    4.6184    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  2  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
  5 11  1  1  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  1  1  0  0  0  0
  6 14  1  6  0  0  0
  3 15  1  6  0  0  0
  4 16  1  6  0  0  0
  5 17  1  1  0  0  0
  6 18  1  6  0  0  0
M  END
Download

3D MOL for HMDB0302222 (4-O-Methylglucuronic acid)

HMDB0302222
     RDKit          3D
4-O-Methylglucuronic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.7322    1.9790    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    0.8813    0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    0.3236   -0.4919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7247   -1.1161   -0.6496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0792   -1.7305   -1.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -1.2598   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -1.8424   -1.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   -0.7683    0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    0.4765   -0.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9852   -0.0408   -1.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    0.0630    1.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5746   -1.3123    1.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264    0.5766    1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -0.1688    1.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175    2.3263    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    2.8264   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128    1.8430   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108    0.8548   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222   -1.7176    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -2.7001   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -1.3939    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448    1.5980   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -0.1288   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    0.5111    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -1.7134    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.6330    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  6
  4 19  1  1
  5 20  1  0
  8 21  1  0
  9 22  1  1
 10 23  1  0
 11 24  1  1
 12 25  1  0
 13 26  1  0
M  END
Download

3D SDF for HMDB0302222 (4-O-Methylglucuronic acid)


  Mrv1533007131513282D          

 18 17  0  0  1  0            999 V2000
    4.6184    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  2  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
  5 11  1  1  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  1  1  0  0  0  0
  6 14  1  6  0  0  0
  3 15  1  6  0  0  0
  4 16  1  6  0  0  0
  5 17  1  1  0  0  0
  6 18  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302222

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(C=O)[C@@]([H])(O)[C@]([H])(OC)[C@]([H])(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O7/c1-14-6(5(11)7(12)13)4(10)3(9)2-8/h2-6,9-11H,1H3,(H,12,13)/t3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
QGGOCWIJGWDKHC-FSIIMWSLSA-N

> <FORMULA>
C7H12O7

> <MOLECULAR_WEIGHT>
208.166

> <EXACT_MASS>
208.058302726

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.955739947480517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R)-2,4,5-trihydroxy-3-methoxy-6-oxohexanoic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-2.604959521333333

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.317480333150304

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3671704102727165

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6936650655308476

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
41.964200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R)-2,4,5-trihydroxy-3-methoxy-6-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302222 (4-O-Methylglucuronic acid)

HMDB0302222
     RDKit          3D
4-O-Methylglucuronic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.7322    1.9790    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    0.8813    0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    0.3236   -0.4919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7247   -1.1161   -0.6496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0792   -1.7305   -1.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -1.2598   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -1.8424   -1.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   -0.7683    0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    0.4765   -0.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9852   -0.0408   -1.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    0.0630    1.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5746   -1.3123    1.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264    0.5766    1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -0.1688    1.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175    2.3263    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    2.8264   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128    1.8430   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108    0.8548   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222   -1.7176    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -2.7001   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -1.3939    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448    1.5980   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -0.1288   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    0.5111    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -1.7134    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.6330    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  6
  4 19  1  1
  5 20  1  0
  8 21  1  0
  9 22  1  1
 10 23  1  0
 11 24  1  1
 12 25  1  0
 13 26  1  0
M  END
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PDB for HMDB0302222 (4-O-Methylglucuronic acid)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       8.621   0.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0       4.620   4.207   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       5.954   1.897   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       8.621   1.897   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       7.287   4.207   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2    3    8                                                       
CONECT    3    2    4    9   15                                             
CONECT    4    3    6   10   16                                             
CONECT    5    6    7   11   17                                             
CONECT    6    4    5   14   18                                             
CONECT    7    5   12   13                                                  
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    7                                                            
CONECT   13    7                                                            
CONECT   14    1    6                                                       
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    5                                                            
CONECT   18    6                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END
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3D PDB for HMDB0302222 (4-O-Methylglucuronic acid)

COMPND    HMDB0302222
HETATM    1  C1  UNL     1      -1.732   1.979   0.252  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.973   0.881   0.570  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.309   0.324  -0.492  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.725  -1.116  -0.650  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.079  -1.730  -1.716  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.182  -1.260  -0.839  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.611  -1.842  -1.858  1.00  0.00           O  
HETATM    8  O4  UNL     1      -3.092  -0.768   0.080  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.169   0.477  -0.228  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.985  -0.041  -1.202  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.579   0.063   1.164  1.00  0.00           C  
HETATM   12  O6  UNL     1       1.575  -1.312   1.362  1.00  0.00           O  
HETATM   13  C7  UNL     1       2.926   0.577   1.509  1.00  0.00           C  
HETATM   14  O7  UNL     1       3.794  -0.169   1.886  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.218   2.326   1.208  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.051   2.826  -0.041  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.513   1.843  -0.490  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.511   0.855  -1.455  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.422  -1.718   0.259  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.037  -2.700  -1.641  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.624  -1.394   0.692  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.345   1.598  -0.259  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.583  -0.129  -2.080  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.887   0.511   1.935  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.063  -1.713   0.603  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.172   1.633   1.433  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    9   18
CONECT    4    5    6   19
CONECT    5   20
CONECT    6    7    7    8
CONECT    8   21
CONECT    9   10   11   22
CONECT   10   23
CONECT   11   12   13   24
CONECT   12   25
CONECT   13   14   14   26
END
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SMILES for HMDB0302222 (4-O-Methylglucuronic acid)

[H][C@](O)(C=O)[C@@]([H])(O)[C@]([H])(OC)[C@]([H])(O)C(O)=O
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INCHI for HMDB0302222 (4-O-Methylglucuronic acid)

InChI=1S/C7H12O7/c1-14-6(5(11)7(12)13)4(10)3(9)2-8/h2-6,9-11H,1H3,(H,12,13)/t3-,4+,5-,6-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-O-MethylglucuronateGenerator
4-O-Methylglucuronic acid, (D)-isomerMeSH
4-O-Methylglucuronic acidMeSH
Chemical FormulaC7H12O7
Average Molecular Weight208.166
Monoisotopic Molecular Weight208.058302726
IUPAC Name(2S,3S,4R,5R)-2,4,5-trihydroxy-3-methoxy-6-oxohexanoic acid
Traditional Name(2S,3S,4R,5R)-2,4,5-trihydroxy-3-methoxy-6-oxohexanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(C=O)[C@@]([H])(O)[C@]([H])(OC)[C@]([H])(O)C(O)=O
InChI Identifier
InChI=1S/C7H12O7/c1-14-6(5(11)7(12)13)4(10)3(9)2-8/h2-6,9-11H,1H3,(H,12,13)/t3-,4+,5-,6-/m0/s1
InChI KeyQGGOCWIJGWDKHC-FSIIMWSLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentGlucuronic acid derivatives
Alternative Parents
Substituents
  • Glucuronic acid or derivatives
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Fatty acyl
  • Monosaccharide
  • Fatty acid
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Beta-hydroxy aldehyde
  • Alpha-hydroxyaldehyde
  • Secondary alcohol
  • Polyol
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2ALOGPS
logP-2.6ChemAxon
logS-0.27ALOGPS
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.29 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity41.96 m³·mol⁻¹ChemAxon
Polarizability17.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+147.18732859911
AllCCS[M+H-H2O]+143.56332859911
AllCCS[M+Na]+151.52232859911
AllCCS[M+NH4]+150.55332859911
AllCCS[M-H]-138.70832859911
AllCCS[M+Na-2H]-139.67232859911
AllCCS[M+HCOO]-140.80932859911
DeepCCS[M+H]+144.40230932474
DeepCCS[M-H]-142.00730932474
DeepCCS[M-2H]-176.4330932474
DeepCCS[M+Na]+150.85330932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-O-Methylglucuronic acid,5TMS,isomer #1CO[C@H]([C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C1949.2Semi standard non polar33892256
4-O-Methylglucuronic acid,5TMS,isomer #1CO[C@H]([C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C1877.2Standard non polar33892256
4-O-Methylglucuronic acid,5TMS,isomer #1CO[C@H]([C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C2021.8Standard polar33892256
4-O-Methylglucuronic acid,5TBDMS,isomer #1CO[C@H]([C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2948.2Semi standard non polar33892256
4-O-Methylglucuronic acid,5TBDMS,isomer #1CO[C@H]([C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2749.6Standard non polar33892256
4-O-Methylglucuronic acid,5TBDMS,isomer #1CO[C@H]([C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2574.5Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-O-Methylglucuronic acid 10V, Positive-QTOFsplash10-0a4l-2930000000-71ee4fec81ba1a6110be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-O-Methylglucuronic acid 20V, Positive-QTOFsplash10-0ab9-9800000000-75e2c292d54a5c62fdb22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-O-Methylglucuronic acid 40V, Positive-QTOFsplash10-0a4i-9300000000-3f7f5af492558066a38a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-O-Methylglucuronic acid 10V, Negative-QTOFsplash10-0551-8910000000-275f12317057b65aecba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-O-Methylglucuronic acid 20V, Negative-QTOFsplash10-0pc9-6900000000-b55bfd717a7ce05bb2152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-O-Methylglucuronic acid 40V, Negative-QTOFsplash10-05fr-9200000000-9d980548105dad6dbe182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-O-Methylglucuronic acid 10V, Positive-QTOFsplash10-06sv-3910000000-6f5202370db16f52e4322021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-O-Methylglucuronic acid 20V, Positive-QTOFsplash10-0kor-9400000000-5a4254f62ea39e7f79022021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-O-Methylglucuronic acid 40V, Positive-QTOFsplash10-0nvm-9200000000-05b4e702a2e049e14e7a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-O-Methylglucuronic acid 10V, Negative-QTOFsplash10-004i-9210000000-2e01999a65ff9e9624fa2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-O-Methylglucuronic acid 20V, Negative-QTOFsplash10-0pi0-9300000000-b9793f937520dec1a4e32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-O-Methylglucuronic acid 40V, Negative-QTOFsplash10-0a4i-9000000000-e3dd0ec6a9920549ef242021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003760
KNApSAcK IDNot Available
Chemspider ID133102
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound151010
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available