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Showing metabocard for Methylpyrogallol sulfate 2 (HMDB0240709)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 17:55:02 UTC
Update Date2022-03-07 03:18:20 UTC
HMDB IDHMDB0240709
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethylpyrogallol sulfate 2
DescriptionMethylpyrogallol sulfate 2 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 Methylpyrogallol sulfate 2 .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240709 (Methylpyrogallol sulfate 2 )


  Mrv1652309241920032D          

 14 14  0  0  0  0            999 V2000
    1.4289    2.4750    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
    1.4289    0.8250    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
    0.7145    1.2375    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
    0.0000    0.8250    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
   -0.7145   -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    2.0625    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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0240709 (Methylpyrogallol sulfate 2 )

HMDB0240709
     RDKit          3D
Methylpyrogallol sulfate 2
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6457   -0.6641   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -0.7044   -0.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -0.0409   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    0.6363    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    1.3015    1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611    1.2825    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    0.6031   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    0.5580   -0.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649   -0.7070   -0.4592 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.9670   -1.2651    0.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670   -1.8178   -1.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   -0.1499   -0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -0.0606   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -0.7421   -1.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315    0.3268   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -0.9439    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4657   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.6568    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    1.8349    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    1.7657    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933    0.8158   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566   -1.2200   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  7 13  2  0
 13 14  1  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
 12 21  1  0
 14 22  1  0
M  END
Download

3D SDF for HMDB0240709 (Methylpyrogallol sulfate 2 )


  Mrv1652309241920032D          

 14 14  0  0  0  0            999 V2000
    1.4289    2.4750    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
    1.4289    0.8250    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
    0.7145    1.2375    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
    0.0000    0.8250    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
   -0.7145   -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    2.0625    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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240709

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C(OS(O)(=O)=O)=CC=C1

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

> <INCHI_KEY>
NTXOJWKIHIOUQN-UHFFFAOYSA-N

> <FORMULA>
C7H8O6S

> <MOLECULAR_WEIGHT>
220.2

> <EXACT_MASS>
220.004159152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.755773535045137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-hydroxy-3-methoxyphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
1.3831305606666666

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.792479032335011

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4456107702194636

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5393823748669258

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
46.4748

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxy-3-methoxyphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240709 (Methylpyrogallol sulfate 2 )

HMDB0240709
     RDKit          3D
Methylpyrogallol sulfate 2
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6457   -0.6641   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -0.7044   -0.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -0.0409   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    0.6363    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    1.3015    1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611    1.2825    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    0.6031   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    0.5580   -0.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649   -0.7070   -0.4592 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.9670   -1.2651    0.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670   -1.8178   -1.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   -0.1499   -0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -0.0606   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -0.7421   -1.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315    0.3268   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -0.9439    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4657   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.6568    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    1.8349    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    1.7657    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933    0.8158   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566   -1.2200   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  7 13  2  0
 13 14  1  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
 12 21  1  0
 14 22  1  0
M  END
Download

PDB for HMDB0240709 (Methylpyrogallol sulfate 2 )

HEADER    PROTEIN                                 24-SEP-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-19         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   3.850   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   12                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7   12                                                  
CONECT    6    4    7   13                                                  
CONECT    7    5    6    8                                                  
CONECT    8    7                                                            
CONECT    9   14                                                            
CONECT   10   14                                                            
CONECT   11   14                                                            
CONECT   12    1    5                                                       
CONECT   13    6   14                                                       
CONECT   14    9   10   11   13                                             
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0240709 (Methylpyrogallol sulfate 2 )

COMPND    HMDB0240709
HETATM    1  C1  UNL     1       3.646  -0.664  -0.018  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.400  -0.704  -0.690  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.313  -0.041  -0.110  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.443   0.636   1.082  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.368   1.302   1.670  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.861   1.282   1.042  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.981   0.603  -0.149  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.194   0.558  -0.813  1.00  0.00           O  
HETATM    9  S1  UNL     1      -3.265  -0.707  -0.459  1.00  0.00           S  
HETATM   10  O3  UNL     1      -2.967  -1.265   0.907  1.00  0.00           O  
HETATM   11  O4  UNL     1      -3.067  -1.818  -1.456  1.00  0.00           O  
HETATM   12  O5  UNL     1      -4.835  -0.150  -0.578  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.089  -0.061  -0.737  1.00  0.00           C  
HETATM   14  O6  UNL     1      -0.028  -0.742  -1.930  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.131   0.327  -0.087  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.552  -0.944   1.056  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.269  -1.466  -0.479  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.401   0.657   1.582  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.453   1.835   2.601  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.731   1.766   1.426  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.893   0.816  -0.730  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.757  -1.220  -2.347  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   20
CONECT    7    8   13   13
CONECT    8    9
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   21
CONECT   13   14
CONECT   14   22
END
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SMILES for HMDB0240709 (Methylpyrogallol sulfate 2 )

COC1=C(O)C(OS(O)(=O)=O)=CC=C1
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INCHI for HMDB0240709 (Methylpyrogallol sulfate 2 )

InChI=1S/C7H8O6S/c1-12-5-3-2-4-6(7(5)8)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methylpyrogallol sulfuric acid 2Generator
Methylpyrogallol sulphate 2Generator
Methylpyrogallol sulphuric acid 2Generator
1-Methyl-pyrogallol-3-O-sulfateHMDB
1-Methyl-pyrogallol-3-O-sulfuric acidHMDB
1-Methyl-pyrogallol-3-O-sulphuric acidHMDB
Chemical FormulaC7H8O6S
Average Molecular Weight220.2
Monoisotopic Molecular Weight220.004159152
IUPAC Name(2-hydroxy-3-methoxyphenyl)oxidanesulfonic acid
Traditional Name(2-hydroxy-3-methoxyphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=C(O)C(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C7H8O6S/c1-12-5-3-2-4-6(7(5)8)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)
InChI KeyNTXOJWKIHIOUQN-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
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen 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-0.61ALOGPS
logP1.38ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.47 m³·mol⁻¹ChemAxon
Polarizability18.76 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
DeepCCS[M+H]+145.40430932474
DeepCCS[M-H]-143.00830932474
DeepCCS[M-2H]-176.5530932474
DeepCCS[M+Na]+151.43630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methylpyrogallol sulfate 2 COC1=C(O)C(OS(O)(=O)=O)=CC=C13323.9Standard polar33892256
Methylpyrogallol sulfate 2 COC1=C(O)C(OS(O)(=O)=O)=CC=C11638.5Standard non polar33892256
Methylpyrogallol sulfate 2 COC1=C(O)C(OS(O)(=O)=O)=CC=C11835.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methylpyrogallol sulfate 2 ,1TMS,isomer #1COC1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C1917.5Semi standard non polar33892256
Methylpyrogallol sulfate 2 ,1TMS,isomer #2COC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O1845.2Semi standard non polar33892256
Methylpyrogallol sulfate 2 ,2TMS,isomer #1COC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C1885.6Semi standard non polar33892256
Methylpyrogallol sulfate 2 ,2TMS,isomer #1COC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C1975.3Standard non polar33892256
Methylpyrogallol sulfate 2 ,2TMS,isomer #1COC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C2551.2Standard polar33892256
Methylpyrogallol sulfate 2 ,1TBDMS,isomer #1COC1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C(C)(C)C2168.2Semi standard non polar33892256
Methylpyrogallol sulfate 2 ,1TBDMS,isomer #2COC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O2103.7Semi standard non polar33892256
Methylpyrogallol sulfate 2 ,2TBDMS,isomer #1COC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2376.5Semi standard non polar33892256
Methylpyrogallol sulfate 2 ,2TBDMS,isomer #1COC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2498.9Standard non polar33892256
Methylpyrogallol sulfate 2 ,2TBDMS,isomer #1COC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2698.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-methylpyrogallol 3-sulfate 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 - Methylpyrogallol sulfate 2 10V, Positive-QTOFsplash10-00di-0290000000-de593d2713a07de599b12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 2 20V, Positive-QTOFsplash10-0fkc-1950000000-b2b262a9f376e81ee8392019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 2 40V, Positive-QTOFsplash10-0ue9-9200000000-80b13534eb440c4b2dcc2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 2 10V, Negative-QTOFsplash10-014i-0090000000-b100de29ad0cada63e442019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 2 20V, Negative-QTOFsplash10-00kr-2930000000-1cdfa8a80749801d673c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 2 40V, Negative-QTOFsplash10-00di-6900000000-625a78be4d792fbe56cf2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 2 10V, Positive-QTOFsplash10-0fkc-0590000000-ce744eb0d76c6109108c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 2 20V, Positive-QTOFsplash10-074u-0900000000-ddd50a044d552d15748f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 2 40V, Positive-QTOFsplash10-0019-9400000000-031f70628612be9036142021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 2 10V, Negative-QTOFsplash10-014i-0090000000-1f461dd14050b497de352021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 2 20V, Negative-QTOFsplash10-0002-9140000000-cd0b878cba2d11862d152021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 2 40V, Negative-QTOFsplash10-0002-9500000000-dc4fa846681f4c69bde22021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031318
KNApSAcK IDNot Available
Chemspider ID59696772
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122397221
PDB IDNot Available
ChEBI ID176448
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