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Showing metabocard for Methylpyrogallol sulfate 1 (HMDB0240699)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 17:54:17 UTC
Update Date2022-03-07 03:18:20 UTC
HMDB IDHMDB0240699
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethylpyrogallol sulfate 1
DescriptionMethylpyrogallol sulfate 1 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 a significant number of articles have been published on Methylpyrogallol sulfate 1.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240699 (Methylpyrogallol sulfate 1)


  Mrv1652309241920012D          

 14 14  0  0  0  0            999 V2000
   -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
    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    2.0625    0.0000 O   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
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  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 HMDB0240699 (Methylpyrogallol sulfate 1)

HMDB0240699
     RDKit          3D
Methylpyrogallol sulfate 1
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.4459   -1.7497   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724   -0.6792    0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -0.7059    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936   -1.8251   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694   -1.9159   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270   -0.7998    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.3281    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    1.4179    1.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    0.3832    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    1.5111    1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    2.8233    0.0106 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0535    2.7260   -1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    4.0863    0.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    2.9547   -0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852   -1.3928   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -2.0015   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -2.6251    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465   -2.7050   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -2.8136   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -0.8786    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    1.3768    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761    2.4848   -0.9878 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
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9  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
  8 21  1  0
 14 22  1  0
M  END
Download

3D SDF for HMDB0240699 (Methylpyrogallol sulfate 1)


  Mrv1652309241920012D          

 14 14  0  0  0  0            999 V2000
   -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
    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    2.0625    0.0000 O   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
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  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>
HMDB0240699

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(O)=C1OS(O)(=O)=O

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

> <INCHI_KEY>
DIWVSUYQBQOOTK-UHFFFAOYSA-N

> <FORMULA>
C7H8O6S

> <MOLECULAR_WEIGHT>
220.2

> <EXACT_MASS>
220.004159152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.5911116464656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-hydroxy-6-methoxyphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
1.3831305606666666

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.24575158079984

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.444186315053039

> <JCHEM_PKA_STRONGEST_BASIC>
-4.166918134128321

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
46.4748

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxy-6-methoxyphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240699 (Methylpyrogallol sulfate 1)

HMDB0240699
     RDKit          3D
Methylpyrogallol sulfate 1
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.4459   -1.7497   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724   -0.6792    0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -0.7059    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936   -1.8251   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694   -1.9159   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270   -0.7998    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.3281    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    1.4179    1.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    0.3832    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    1.5111    1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    2.8233    0.0106 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0535    2.7260   -1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    4.0863    0.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    2.9547   -0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852   -1.3928   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -2.0015   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -2.6251    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465   -2.7050   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -2.8136   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -0.8786    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    1.3768    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761    2.4848   -0.9878 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
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9  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
  8 21  1  0
 14 22  1  0
M  END
Download

PDB for HMDB0240699 (Methylpyrogallol sulfate 1)

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      -1.334  -2.310   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   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.437   2.874   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.897   0.206   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      -2.667   1.540   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    8                                                  
CONECT    6    4    7   12                                                  
CONECT    7    5    6   13                                                  
CONECT    8    5                                                            
CONECT    9   14                                                            
CONECT   10   14                                                            
CONECT   11   14                                                            
CONECT   12    1    6                                                       
CONECT   13    7   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 HMDB0240699 (Methylpyrogallol sulfate 1)

COMPND    HMDB0240699
HETATM    1  C1  UNL     1      -2.446  -1.750  -0.444  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.672  -0.679   0.039  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.300  -0.706   0.136  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.394  -1.825  -0.252  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.769  -1.916  -0.181  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.427  -0.800   0.312  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.740   0.328   0.704  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.485   1.418   1.193  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.372   0.383   0.619  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.287   1.511   1.013  1.00  0.00           O  
HETATM   11  S1  UNL     1      -0.657   2.823   0.011  1.00  0.00           S  
HETATM   12  O4  UNL     1      -0.053   2.726  -1.338  1.00  0.00           O  
HETATM   13  O5  UNL     1      -0.113   4.086   0.656  1.00  0.00           O  
HETATM   14  O6  UNL     1      -2.323   2.955  -0.178  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.485  -1.393  -0.539  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.091  -2.002  -1.474  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.337  -2.625   0.226  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.147  -2.705  -0.642  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.295  -2.814  -0.494  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.518  -0.879   0.366  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.488   1.377   1.255  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.576   2.485  -0.988  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   20
CONECT    7    8    9    9
CONECT    8   21
CONECT    9   10
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   22
END
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SMILES for HMDB0240699 (Methylpyrogallol sulfate 1)

COC1=CC=CC(O)=C1OS(O)(=O)=O
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INCHI for HMDB0240699 (Methylpyrogallol sulfate 1)

InChI=1S/C7H8O6S/c1-12-6-4-2-3-5(8)7(6)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 1Generator
Methylpyrogallol sulphate 1Generator
Methylpyrogallol sulphuric acid 1Generator
(2-Hydroxy-6-methoxyphenyl)oxidanesulfonateHMDB
(2-Hydroxy-6-methoxyphenyl)oxidanesulphonateHMDB
(2-Hydroxy-6-methoxyphenyl)oxidanesulphonic acidHMDB
1-Methylpyrogallol 2-sulfuric acidHMDB
1-Methylpyrogallol 2-sulphateHMDB
1-Methylpyrogallol 2-sulphuric acidHMDB
Chemical FormulaC7H8O6S
Average Molecular Weight220.2
Monoisotopic Molecular Weight220.004159152
IUPAC Name(2-hydroxy-6-methoxyphenyl)oxidanesulfonic acid
Traditional Name(2-hydroxy-6-methoxyphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=CC=CC(O)=C1OS(O)(=O)=O
InChI Identifier
InChI=1S/C7H8O6S/c1-12-6-4-2-3-5(8)7(6)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)
InChI KeyDIWVSUYQBQOOTK-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
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Ether
  • 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-0.62ALOGPS
logP1.38ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.47 m³·mol⁻¹ChemAxon
Polarizability18.59 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]+141.25530932474
DeepCCS[M-H]-137.42830932474
DeepCCS[M-2H]-174.68430932474
DeepCCS[M+Na]+150.22230932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.4.22 minutes32390414
Predicted by Siyang on May 30, 202211.1441 minutes33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1121.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid330.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid107.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid196.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid74.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid409.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid499.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)131.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid863.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid317.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1144.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid221.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid300.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate549.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA281.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water186.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methylpyrogallol sulfate 1COC1=CC=CC(O)=C1OS(O)(=O)=O3546.1Standard polar33892256
Methylpyrogallol sulfate 1COC1=CC=CC(O)=C1OS(O)(=O)=O1657.6Standard non polar33892256
Methylpyrogallol sulfate 1COC1=CC=CC(O)=C1OS(O)(=O)=O1821.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methylpyrogallol sulfate 1,1TMS,isomer #1COC1=CC=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O1910.0Semi standard non polar33892256
Methylpyrogallol sulfate 1,1TMS,isomer #2COC1=CC=CC(O)=C1OS(=O)(=O)O[Si](C)(C)C1845.7Semi standard non polar33892256
Methylpyrogallol sulfate 1,2TMS,isomer #1COC1=CC=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C1887.6Semi standard non polar33892256
Methylpyrogallol sulfate 1,2TMS,isomer #1COC1=CC=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C2021.8Standard non polar33892256
Methylpyrogallol sulfate 1,2TMS,isomer #1COC1=CC=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C2538.6Standard polar33892256
Methylpyrogallol sulfate 1,1TBDMS,isomer #1COC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O2164.6Semi standard non polar33892256
Methylpyrogallol sulfate 1,1TBDMS,isomer #2COC1=CC=CC(O)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2096.6Semi standard non polar33892256
Methylpyrogallol sulfate 1,2TBDMS,isomer #1COC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2375.0Semi standard non polar33892256
Methylpyrogallol sulfate 1,2TBDMS,isomer #1COC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2583.6Standard non polar33892256
Methylpyrogallol sulfate 1,2TBDMS,isomer #1COC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2684.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-methylpyrogallol 2-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 1 10V, Positive-QTOFsplash10-00dr-0980000000-cf94931841082dd95de32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 1 20V, Positive-QTOFsplash10-0019-3900000000-2158691cc7cbac10b9252021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 1 40V, Positive-QTOFsplash10-001r-9400000000-4145d1fe5c63ec97056f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 1 10V, Negative-QTOFsplash10-014i-0090000000-1f461dd14050b497de352021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 1 20V, Negative-QTOFsplash10-014i-4290000000-7cf69570be25cd23714d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 1 40V, Negative-QTOFsplash10-0002-9000000000-f062073eab7ca4c5a17e2021-09-25Wishart 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 IDFDB093589
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122397220
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