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Showing metabocard for 5-Methylpyrogallol sulfate (HMDB0304924)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-29 23:03:48 UTC
Update Date2021-09-29 23:03:48 UTC
HMDB IDHMDB0304924
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Methylpyrogallol sulfate
Description(2,3-dihydroxy-5-methylphenyl)oxidanesulfonic acid belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on (2,3-dihydroxy-5-methylphenyl)oxidanesulfonic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304924 (5-Methylpyrogallol sulfate)


  Mrv1652309302101042D          

 14 14  0  0  0  0            999 V2000
    0.7145    2.0625    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
    0.0000    0.8250    0.0000 C   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   -0.0000    0.0000 C   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 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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   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
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304924 (5-Methylpyrogallol sulfate)

HMDB0304924
     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.1157    0.6763    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    0.0304    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -1.2710    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -1.8341    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -3.1388    0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -1.1117   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -1.7140   -0.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    0.1869   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    0.9343   -1.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    1.9008   -0.5346 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.9006    3.1517    0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    2.3494   -1.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331    1.0971    0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021    0.7423   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641   -0.0918    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    1.3911    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237    1.1789   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -1.8024    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -3.6498    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244   -1.2655   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    0.4704    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    1.7695   -0.7693 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  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  2  0
 14  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  5 19  1  0
  7 20  1  0
 13 21  1  0
 14 22  1  0
M  END
Download

3D SDF for HMDB0304924 (5-Methylpyrogallol sulfate)


  Mrv1652309302101042D          

 14 14  0  0  0  0            999 V2000
    0.7145    2.0625    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
    0.0000    0.8250    0.0000 C   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   -0.0000    0.0000 C   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 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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   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
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304924

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(O)=C(O)C(OS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O6S/c1-4-2-5(8)7(9)6(3-4)13-14(10,11)12/h2-3,8-9H,1H3,(H,10,11,12)

> <INCHI_KEY>
VMOJNRFXEJSJDS-UHFFFAOYSA-N

> <FORMULA>
C7H8O6S

> <MOLECULAR_WEIGHT>
220.2

> <EXACT_MASS>
220.004159152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.894290097447865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,3-dihydroxy-5-methylphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
1.7506578940000002

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.285570631606959

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4173689502469538

> <JCHEM_PKA_STRONGEST_BASIC>
-4.683516861387319

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
47.0337

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,3-dihydroxy-5-methylphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304924 (5-Methylpyrogallol sulfate)

HMDB0304924
     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.1157    0.6763    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    0.0304    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -1.2710    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -1.8341    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -3.1388    0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -1.1117   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -1.7140   -0.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    0.1869   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    0.9343   -1.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    1.9008   -0.5346 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.9006    3.1517    0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    2.3494   -1.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331    1.0971    0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021    0.7423   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641   -0.0918    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    1.3911    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237    1.1789   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -1.8024    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -3.6498    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244   -1.2655   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    0.4704    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    1.7695   -0.7693 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  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  2  0
 14  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  5 19  1  0
  7 20  1  0
 13 21  1  0
 14 22  1  0
M  END
Download

PDB for HMDB0304924 (5-Methylpyrogallol sulfate)

HEADER    PROTEIN                                 30-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+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  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    4    5                                                       
CONECT    3    4    6                                                       
CONECT    4    1    2    3                                                  
CONECT    5    2    7    8                                                  
CONECT    6    3    7   13                                                  
CONECT    7    5    6    9                                                  
CONECT    8    5                                                            
CONECT    9    7                                                            
CONECT   10   14                                                            
CONECT   11   14                                                            
CONECT   12   14                                                            
CONECT   13    6   14                                                       
CONECT   14   10   11   12   13                                             
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0304924 (5-Methylpyrogallol sulfate)

COMPND    HMDB0304924
HETATM    1  C1  UNL     1      -3.116   0.676   0.433  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.799   0.030   0.183  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.603  -1.271   0.593  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.361  -1.834   0.340  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.147  -3.139   0.745  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.632  -1.112  -0.297  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.844  -1.714  -0.525  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.433   0.187  -0.706  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.414   0.934  -1.348  1.00  0.00           O  
HETATM   10  S1  UNL     1       2.538   1.901  -0.535  1.00  0.00           S  
HETATM   11  O4  UNL     1       1.901   3.152   0.013  1.00  0.00           O  
HETATM   12  O5  UNL     1       3.579   2.349  -1.528  1.00  0.00           O  
HETATM   13  O6  UNL     1       3.333   1.097   0.686  1.00  0.00           O  
HETATM   14  C7  UNL     1      -0.802   0.742  -0.452  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.864  -0.092   0.700  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.962   1.391   1.273  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.424   1.179  -0.488  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.394  -1.802   1.085  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.868  -3.650   1.203  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.624  -1.265  -0.981  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.016   0.470   0.375  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.975   1.769  -0.769  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   14
CONECT    3    4   18
CONECT    4    5    6    6
CONECT    5   19
CONECT    6    7    8
CONECT    7   20
CONECT    8    9   14   14
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   21
CONECT   14   22
END
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SMILES for HMDB0304924 (5-Methylpyrogallol sulfate)

CC1=CC(O)=C(O)C(OS(O)(=O)=O)=C1
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INCHI for HMDB0304924 (5-Methylpyrogallol sulfate)

InChI=1S/C7H8O6S/c1-4-2-5(8)7(9)6(3-4)13-14(10,11)12/h2-3,8-9H,1H3,(H,10,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2,3-Dihydroxy-5-methylphenyl)oxidanesulfonateGenerator
(2,3-Dihydroxy-5-methylphenyl)oxidanesulphonateGenerator
(2,3-Dihydroxy-5-methylphenyl)oxidanesulphonic acidGenerator
5-Methylpyrogallol sulfuric acidGenerator
5-Methylpyrogallol sulphateGenerator
5-Methylpyrogallol sulphuric acidGenerator
Chemical FormulaC7H8O6S
Average Molecular Weight220.2
Monoisotopic Molecular Weight220.004159152
IUPAC Name(2,3-dihydroxy-5-methylphenyl)oxidanesulfonic acid
Traditional Name(2,3-dihydroxy-5-methylphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
CC1=CC(O)=C(O)C(OS(O)(=O)=O)=C1
InChI Identifier
InChI=1S/C7H8O6S/c1-4-2-5(8)7(9)6(3-4)13-14(10,11)12/h2-3,8-9H,1H3,(H,10,11,12)
InChI KeyVMOJNRFXEJSJDS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
Alternative Parents
Substituents
  • Phenylsulfate
  • Phenoxy compound
  • P-cresol
  • M-cresol
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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-0.56ALOGPS
logP1.75ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.03 m³·mol⁻¹ChemAxon
Polarizability18.89 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
AllCCS[M+H]+146.38132859911
AllCCS[M+H-H2O]+142.34232859911
AllCCS[M+Na]+151.2232859911
AllCCS[M+NH4]+150.13832859911
AllCCS[M-H]-137.85932859911
AllCCS[M+Na-2H]-138.47632859911
AllCCS[M+HCOO]-139.23232859911
DeepCCS[M+H]+146.5530932474
DeepCCS[M-H]-144.19230932474
DeepCCS[M-2H]-177.35930932474
DeepCCS[M+Na]+152.64430932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Methylpyrogallol sulfate,1TMS,isomer #1CC1=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O)=C11978.5Semi standard non polar33892256
5-Methylpyrogallol sulfate,1TMS,isomer #1CC1=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O)=C11936.4Standard non polar33892256
5-Methylpyrogallol sulfate,1TMS,isomer #1CC1=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O)=C13074.1Standard polar33892256
5-Methylpyrogallol sulfate,1TMS,isomer #2CC1=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C11958.6Semi standard non polar33892256
5-Methylpyrogallol sulfate,1TMS,isomer #2CC1=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C11949.0Standard non polar33892256
5-Methylpyrogallol sulfate,1TMS,isomer #2CC1=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C13054.4Standard polar33892256
5-Methylpyrogallol sulfate,1TMS,isomer #3CC1=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C11991.8Semi standard non polar33892256
5-Methylpyrogallol sulfate,1TMS,isomer #3CC1=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C11888.5Standard non polar33892256
5-Methylpyrogallol sulfate,1TMS,isomer #3CC1=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C13090.0Standard polar33892256
5-Methylpyrogallol sulfate,2TMS,isomer #1CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C11974.6Semi standard non polar33892256
5-Methylpyrogallol sulfate,2TMS,isomer #1CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C12078.7Standard non polar33892256
5-Methylpyrogallol sulfate,2TMS,isomer #1CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C12588.7Standard polar33892256
5-Methylpyrogallol sulfate,2TMS,isomer #2CC1=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C11957.5Semi standard non polar33892256
5-Methylpyrogallol sulfate,2TMS,isomer #2CC1=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C12046.8Standard non polar33892256
5-Methylpyrogallol sulfate,2TMS,isomer #2CC1=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C12641.0Standard polar33892256
5-Methylpyrogallol sulfate,2TMS,isomer #3CC1=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C11938.3Semi standard non polar33892256
5-Methylpyrogallol sulfate,2TMS,isomer #3CC1=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C12044.2Standard non polar33892256
5-Methylpyrogallol sulfate,2TMS,isomer #3CC1=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C12649.1Standard polar33892256
5-Methylpyrogallol sulfate,3TMS,isomer #1CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C11982.8Semi standard non polar33892256
5-Methylpyrogallol sulfate,3TMS,isomer #1CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C12144.6Standard non polar33892256
5-Methylpyrogallol sulfate,3TMS,isomer #1CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C12425.0Standard polar33892256
5-Methylpyrogallol sulfate,1TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O)=C12246.6Semi standard non polar33892256
5-Methylpyrogallol sulfate,1TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O)=C12183.4Standard non polar33892256
5-Methylpyrogallol sulfate,1TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O)=C13100.7Standard polar33892256
5-Methylpyrogallol sulfate,1TBDMS,isomer #2CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C12220.7Semi standard non polar33892256
5-Methylpyrogallol sulfate,1TBDMS,isomer #2CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C12192.5Standard non polar33892256
5-Methylpyrogallol sulfate,1TBDMS,isomer #2CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C13091.7Standard polar33892256
5-Methylpyrogallol sulfate,1TBDMS,isomer #3CC1=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12246.7Semi standard non polar33892256
5-Methylpyrogallol sulfate,1TBDMS,isomer #3CC1=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12152.6Standard non polar33892256
5-Methylpyrogallol sulfate,1TBDMS,isomer #3CC1=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13040.1Standard polar33892256
5-Methylpyrogallol sulfate,2TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C12474.2Semi standard non polar33892256
5-Methylpyrogallol sulfate,2TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C12565.5Standard non polar33892256
5-Methylpyrogallol sulfate,2TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C12767.8Standard polar33892256
5-Methylpyrogallol sulfate,2TBDMS,isomer #2CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12453.4Semi standard non polar33892256
5-Methylpyrogallol sulfate,2TBDMS,isomer #2CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12585.0Standard non polar33892256
5-Methylpyrogallol sulfate,2TBDMS,isomer #2CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12760.0Standard polar33892256
5-Methylpyrogallol sulfate,2TBDMS,isomer #3CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12428.9Semi standard non polar33892256
5-Methylpyrogallol sulfate,2TBDMS,isomer #3CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12578.5Standard non polar33892256
5-Methylpyrogallol sulfate,2TBDMS,isomer #3CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12771.4Standard polar33892256
5-Methylpyrogallol sulfate,3TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12667.5Semi standard non polar33892256
5-Methylpyrogallol sulfate,3TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12912.1Standard non polar33892256
5-Methylpyrogallol sulfate,3TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12703.2Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylpyrogallol sulfate 10V, Positive-QTOFsplash10-00di-0190000000-b2fd23a80f8b2328789f2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylpyrogallol sulfate 20V, Positive-QTOFsplash10-00di-2900000000-eb34d8938ed032c1f9b92021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylpyrogallol sulfate 40V, Positive-QTOFsplash10-00lf-9200000000-0911ccf3516163b8543e2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylpyrogallol sulfate 10V, Negative-QTOFsplash10-014i-0090000000-1f461dd14050b497de352021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylpyrogallol sulfate 20V, Negative-QTOFsplash10-02ta-5890000000-d6906a979d81d9388d382021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylpyrogallol sulfate 40V, Negative-QTOFsplash10-000w-9100000000-98e330687931e13d52f12021-10-22Wishart 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 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 CompoundNot Available
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 References
  1. Correia MSP, Jain A, Alotaibi W, Young Tie Yang P, Rodriguez-Mateos A, Globisch D: Comparative dietary sulfated metabolome analysis reveals unknown metabolic interactions of the gut microbiome and the human host. Free Radic Biol Med. 2020 Nov 20;160:745-754. doi: 10.1016/j.freeradbiomed.2020.09.006. Epub 2020 Sep 11. [PubMed:32927015 ]