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Showing metabocard for Methylgallic acid-O-sulphate (HMDB0060005)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-04-09 21:19:10 UTC
Update Date2022-09-22 18:35:12 UTC
HMDB IDHMDB0060005
Secondary Accession Numbers
  • HMDB60005
Metabolite Identification
Common NameMethylgallic acid-O-sulphate
DescriptionMethylgallic acid-O-sulphate is a conjugate of methylgallic acid and sulphate. methylgallic acid is a methyl ester of gallic acid. Gallic acid is a trihydroxybenzoic acid, a type of phenolic acid, a type of organic acid, also known as 3,4,5-trihydroxybenzoic acid, found in gallnuts, sumac, witch hazel, tea leaves, oak bark, and other plants. The chemical formula is C6H2(OH)3COOH. Gallic acid is found both free and as part of hydrolyzable tannins. (Wikipedia)
Structure
Data?1563866003
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060005 (Methylgallic acid-O-sulphate)

methylgallic acid
  Mrv1652304062013142D          

 17 17  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
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3D MOL for HMDB0060005 (Methylgallic acid-O-sulphate)

HMDB0060005
     RDKit          3D
Methylgallic acid-O-sulphate
 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.2480   -1.0742    2.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074   -0.5394    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    0.0381   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    0.1186    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -0.3354    1.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    0.7024   -0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466    0.7628   -0.2054 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.3879   -0.3882    0.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678    2.0536    0.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    0.7016   -1.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543    0.5368   -1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    0.4554   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694    0.9765   -2.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957   -0.1203   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   -0.2123   -0.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634   -0.6291    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -1.1972    1.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -1.9228    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -1.4764    2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -0.2517    2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858    1.3622   -2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323    0.9979   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396    0.9394   -2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168    0.1189   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826   -1.6171    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16  2  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
 15 24  1  0
 17 25  1  0
M  END
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3D SDF for HMDB0060005 (Methylgallic acid-O-sulphate)

methylgallic acid
  Mrv1652304062013142D          

 17 17  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060005

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=C(O)C(O)=C1O)C(=O)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O8S/c1-3-4(8(12)16-17(13,14)15)2-5(9)7(11)6(3)10/h2,9-11H,1H3,(H,13,14,15)

> <INCHI_KEY>
XRHMVNYIWRBFDB-UHFFFAOYSA-N

> <FORMULA>
C8H8O8S

> <MOLECULAR_WEIGHT>
264.209

> <EXACT_MASS>
263.993987922

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.64633663006135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-2-methylbenzoyloxy)sulfonic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
0.9582408020000002

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.169819657286318

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5991825050921795

> <JCHEM_PKA_STRONGEST_BASIC>
-5.494240362270998

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
54.576699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-2-methylbenzoyloxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060005 (Methylgallic acid-O-sulphate)

HMDB0060005
     RDKit          3D
Methylgallic acid-O-sulphate
 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.2480   -1.0742    2.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074   -0.5394    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    0.0381   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    0.1186    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -0.3354    1.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    0.7024   -0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466    0.7628   -0.2054 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.3879   -0.3882    0.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678    2.0536    0.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    0.7016   -1.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543    0.5368   -1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    0.4554   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694    0.9765   -2.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957   -0.1203   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   -0.2123   -0.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634   -0.6291    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -1.1972    1.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -1.9228    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -1.4764    2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -0.2517    2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858    1.3622   -2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323    0.9979   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396    0.9394   -2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168    0.1189   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826   -1.6171    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16  2  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
 15 24  1  0
 17 25  1  0
M  END
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PDB for HMDB0060005 (Methylgallic acid-O-sulphate)

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: methylgallic acid                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      -1.540   4.620   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      -2.310   5.954   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.310   3.286   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.080   4.620   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    4                                                       
CONECT   13    5                                                            
CONECT   14    1   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END
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3D PDB for HMDB0060005 (Methylgallic acid-O-sulphate)

COMPND    HMDB0060005
HETATM    1  C1  UNL     1      -0.248  -1.074   2.132  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.807  -0.539   0.872  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.070   0.038  -0.014  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.496   0.119   0.277  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.976  -0.335   1.337  1.00  0.00           O  
HETATM    6  O2  UNL     1       2.397   0.702  -0.607  1.00  0.00           O  
HETATM    7  S1  UNL     1       4.047   0.763  -0.205  1.00  0.00           S  
HETATM    8  O3  UNL     1       4.388  -0.388   0.695  1.00  0.00           O  
HETATM    9  O4  UNL     1       4.368   2.054   0.534  1.00  0.00           O  
HETATM   10  O5  UNL     1       5.025   0.702  -1.557  1.00  0.00           O  
HETATM   11  C5  UNL     1      -0.454   0.537  -1.188  1.00  0.00           C  
HETATM   12  C6  UNL     1      -1.826   0.455  -1.462  1.00  0.00           C  
HETATM   13  O6  UNL     1      -2.269   0.977  -2.655  1.00  0.00           O  
HETATM   14  C7  UNL     1      -2.696  -0.120  -0.578  1.00  0.00           C  
HETATM   15  O7  UNL     1      -4.053  -0.212  -0.825  1.00  0.00           O  
HETATM   16  C8  UNL     1      -2.163  -0.629   0.619  1.00  0.00           C  
HETATM   17  O8  UNL     1      -3.077  -1.197   1.474  1.00  0.00           O  
HETATM   18  H1  UNL     1       0.449  -1.923   1.973  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.079  -1.476   2.744  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.179  -0.252   2.754  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.786   1.362  -2.237  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.232   0.998  -1.899  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.240   0.939  -2.890  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.517   0.119  -1.642  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.983  -1.617   2.351  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   16
CONECT    3    4   11
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   21
CONECT   11   12   12   22
CONECT   12   13   14
CONECT   13   23
CONECT   14   15   16   16
CONECT   15   24
CONECT   16   17
CONECT   17   25
END
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SMILES for HMDB0060005 (Methylgallic acid-O-sulphate)

CC1=C(C=C(O)C(O)=C1O)C(=O)OS(O)(=O)=O
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INCHI for HMDB0060005 (Methylgallic acid-O-sulphate)

InChI=1S/C8H8O8S/c1-3-4(8(12)16-17(13,14)15)2-5(9)7(11)6(3)10/h2,9-11H,1H3,(H,13,14,15)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methylgallate-O-sulfateGenerator
Methylgallate-O-sulphateGenerator
Methylgallic acid-O-sulfuric acidGenerator
Methylgallic acid-O-sulphuric acidGenerator
(3,4,5-Trihydroxy-2-methylbenzoyloxy)sulfonateGenerator
(3,4,5-Trihydroxy-2-methylbenzoyloxy)sulphonateGenerator
(3,4,5-Trihydroxy-2-methylbenzoyloxy)sulphonic acidGenerator
Chemical FormulaC8H8O8S
Average Molecular Weight264.209
Monoisotopic Molecular Weight263.993987922
IUPAC Name(3,4,5-trihydroxy-2-methylbenzoyloxy)sulfonic acid
Traditional Name3,4,5-trihydroxy-2-methylbenzoyloxysulfonic acid
CAS Registry NumberNot Available
SMILES
CC1=C(C=C(O)C(O)=C1O)C(=O)OS(O)(=O)=O
InChI Identifier
InChI=1S/C8H8O8S/c1-3-4(8(12)16-17(13,14)15)2-5(9)7(11)6(3)10/h2,9-11H,1H3,(H,13,14,15)
InChI KeyXRHMVNYIWRBFDB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentGallic acid and derivatives
Alternative Parents
Substituents
  • Gallic acid or derivatives
  • Benzenetriol
  • Pyrogallol derivative
  • Benzoyl
  • M-cresol
  • O-cresol
  • P-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Toluene
  • Sulfuric acid ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Polyol
  • Carboxylic acid derivative
  • Organic salt
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Water Solubility3.92 g/LALOGPS
logP-0.33ALOGPS
logP0.96ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area141.36 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.58 m³·mol⁻¹ChemAxon
Polarizability21.65 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+157.16631661259
DarkChem[M-H]-155.7831661259
DeepCCS[M+H]+152.48930932474
DeepCCS[M-H]-150.13130932474
DeepCCS[M-2H]-183.01730932474
DeepCCS[M+Na]+158.58230932474
AllCCS[M+H]+155.332859911
AllCCS[M+H-H2O]+151.732859911
AllCCS[M+NH4]+158.732859911
AllCCS[M+Na]+159.632859911
AllCCS[M-H]-148.032859911
AllCCS[M+Na-2H]-148.232859911
AllCCS[M+HCOO]-148.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methylgallic acid-O-sulphateCC1=C(C=C(O)C(O)=C1O)C(=O)OS(O)(=O)=O4187.9Standard polar33892256
Methylgallic acid-O-sulphateCC1=C(C=C(O)C(O)=C1O)C(=O)OS(O)(=O)=O1936.3Standard non polar33892256
Methylgallic acid-O-sulphateCC1=C(C=C(O)C(O)=C1O)C(=O)OS(O)(=O)=O2177.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methylgallic acid-O-sulphate,1TMS,isomer #1CC1=C(C(=O)OS(=O)(=O)O)C=C(O[Si](C)(C)C)C(O)=C1O2221.2Semi standard non polar33892256
Methylgallic acid-O-sulphate,1TMS,isomer #2CC1=C(C(=O)OS(=O)(=O)O)C=C(O)C(O[Si](C)(C)C)=C1O2185.0Semi standard non polar33892256
Methylgallic acid-O-sulphate,1TMS,isomer #3CC1=C(C(=O)OS(=O)(=O)O)C=C(O)C(O)=C1O[Si](C)(C)C2177.1Semi standard non polar33892256
Methylgallic acid-O-sulphate,1TMS,isomer #4CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O)C(O)=C1O2350.9Semi standard non polar33892256
Methylgallic acid-O-sulphate,2TMS,isomer #1CC1=C(C(=O)OS(=O)(=O)O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O2210.4Semi standard non polar33892256
Methylgallic acid-O-sulphate,2TMS,isomer #2CC1=C(C(=O)OS(=O)(=O)O)C=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C2183.5Semi standard non polar33892256
Methylgallic acid-O-sulphate,2TMS,isomer #3CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C1O2270.9Semi standard non polar33892256
Methylgallic acid-O-sulphate,2TMS,isomer #4CC1=C(C(=O)OS(=O)(=O)O)C=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C2211.7Semi standard non polar33892256
Methylgallic acid-O-sulphate,2TMS,isomer #5CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C1O2294.3Semi standard non polar33892256
Methylgallic acid-O-sulphate,2TMS,isomer #6CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O)C(O)=C1O[Si](C)(C)C2247.3Semi standard non polar33892256
Methylgallic acid-O-sulphate,3TMS,isomer #1CC1=C(C(=O)OS(=O)(=O)O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C2240.3Semi standard non polar33892256
Methylgallic acid-O-sulphate,3TMS,isomer #2CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O2330.2Semi standard non polar33892256
Methylgallic acid-O-sulphate,3TMS,isomer #3CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C2340.5Semi standard non polar33892256
Methylgallic acid-O-sulphate,3TMS,isomer #4CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C2347.3Semi standard non polar33892256
Methylgallic acid-O-sulphate,4TMS,isomer #1CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C2393.5Semi standard non polar33892256
Methylgallic acid-O-sulphate,4TMS,isomer #1CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C2753.1Standard non polar33892256
Methylgallic acid-O-sulphate,4TMS,isomer #1CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C2793.7Standard polar33892256
Methylgallic acid-O-sulphate,1TBDMS,isomer #1CC1=C(C(=O)OS(=O)(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O2561.6Semi standard non polar33892256
Methylgallic acid-O-sulphate,1TBDMS,isomer #2CC1=C(C(=O)OS(=O)(=O)O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O2541.6Semi standard non polar33892256
Methylgallic acid-O-sulphate,1TBDMS,isomer #3CC1=C(C(=O)OS(=O)(=O)O)C=C(O)C(O)=C1O[Si](C)(C)C(C)(C)C2528.7Semi standard non polar33892256
Methylgallic acid-O-sulphate,1TBDMS,isomer #4CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C1O2623.5Semi standard non polar33892256
Methylgallic acid-O-sulphate,2TBDMS,isomer #1CC1=C(C(=O)OS(=O)(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O2769.6Semi standard non polar33892256
Methylgallic acid-O-sulphate,2TBDMS,isomer #2CC1=C(C(=O)OS(=O)(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C2795.1Semi standard non polar33892256
Methylgallic acid-O-sulphate,2TBDMS,isomer #3CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O2791.6Semi standard non polar33892256
Methylgallic acid-O-sulphate,2TBDMS,isomer #4CC1=C(C(=O)OS(=O)(=O)O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2771.7Semi standard non polar33892256
Methylgallic acid-O-sulphate,2TBDMS,isomer #5CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O2801.3Semi standard non polar33892256
Methylgallic acid-O-sulphate,2TBDMS,isomer #6CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C1O[Si](C)(C)C(C)(C)C2781.1Semi standard non polar33892256
Methylgallic acid-O-sulphate,3TBDMS,isomer #1CC1=C(C(=O)OS(=O)(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2983.2Semi standard non polar33892256
Methylgallic acid-O-sulphate,3TBDMS,isomer #2CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O3021.8Semi standard non polar33892256
Methylgallic acid-O-sulphate,3TBDMS,isomer #3CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C3033.7Semi standard non polar33892256
Methylgallic acid-O-sulphate,3TBDMS,isomer #4CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3012.1Semi standard non polar33892256
Methylgallic acid-O-sulphate,4TBDMS,isomer #1CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3236.2Semi standard non polar33892256
Methylgallic acid-O-sulphate,4TBDMS,isomer #1CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3801.7Standard non polar33892256
Methylgallic acid-O-sulphate,4TBDMS,isomer #1CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3115.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methylgallic acid-O-sulphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0159-0920000000-66313c2e76af317e28152017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylgallic acid-O-sulphate GC-MS (3 TMS) - 70eV, Positivesplash10-06di-4107900000-39622f071e9c4bc95cb42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylgallic acid-O-sulphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylgallic acid-O-sulphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 10V, Positive-QTOFsplash10-00ks-0960000000-034632348f727695b78f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 20V, Positive-QTOFsplash10-014s-0950000000-f4bdc4aa505dd637e7c22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 40V, Positive-QTOFsplash10-0059-9400000000-a235da7a26cfdab5cdea2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 10V, Negative-QTOFsplash10-03di-0290000000-72d7950d838a5485c00d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 20V, Negative-QTOFsplash10-01qi-2940000000-090db3b6738b4b00d3492017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 40V, Negative-QTOFsplash10-001i-9400000000-c1e0f3aa705d6adb6a162017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 10V, Positive-QTOFsplash10-014i-0190000000-44707e39b0982510bfbe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 20V, Positive-QTOFsplash10-014i-0900000000-ef9a1c4c380d764f63002021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 40V, Positive-QTOFsplash10-0lzi-9500000000-5c5665bd68c272b3d0ed2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 10V, Negative-QTOFsplash10-03di-0090000000-4f37465098944d92da482021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 20V, Negative-QTOFsplash10-03di-5290000000-a4cbff556d0c36b02ae82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 40V, Negative-QTOFsplash10-0002-9400000000-944b1fb8c73b02757b102021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124202112
PDB IDNot Available
ChEBI ID89624
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 References
  1. van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]