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Showing metabocard for 4-Methylcatechol 2-sulfate (HMDB0240461)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-08 15:42:13 UTC
Update Date2022-09-22 18:35:13 UTC
HMDB IDHMDB0240461
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Methylcatechol 2-sulfate
Description4-Methylcatechol 2-sulfate is a member of the class of compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 4-Methylcatechol 2-sulfate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 4-Methylcatechol 2-sulfate has been identified in the human placenta (PMID: 32033212 ).
Structure
Data?1572021546
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240461 (4-Methylcatechol 2-sulfate)


  Mrv1652310081917422D          

 13 13  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
    0.0000   -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
    0.7145    1.2375    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    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
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
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3D MOL for HMDB0240461 (4-Methylcatechol 2-sulfate)

HMDB0240461
     RDKit          3D
4-Methylcatechol 2-sulfate
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.3264    1.8224    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528    0.6258    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824   -0.3276   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -1.3958   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -1.5430   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -2.6420   -0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.5852    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -0.7196    0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212   -0.0945   -0.2246 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4167   -0.7832    0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -0.4329   -1.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    1.5652    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    0.4856    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    1.9323    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    2.7120    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245    1.7506    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247   -0.2202   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -2.1415   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -3.3348   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    2.0797   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    1.2465    1.4229 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
  5  6  1  0
  5  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  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
 12 20  1  0
 13 21  1  0
M  END
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3D SDF for HMDB0240461 (4-Methylcatechol 2-sulfate)


  Mrv1652310081917422D          

 13 13  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
    0.0000   -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
    0.7145    1.2375    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    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
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240461

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O5S/c1-5-2-3-6(8)7(4-5)12-13(9,10)11/h2-4,8H,1H3,(H,9,10,11)

> <INCHI_KEY>
CMEBXVIUEVCAFK-UHFFFAOYSA-N

> <FORMULA>
C7H8O5S

> <MOLECULAR_WEIGHT>
204.2

> <EXACT_MASS>
204.009244532

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.867956189335693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-hydroxy-5-methylphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
2.0542232156666667

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.557453347350327

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.248998409276192

> <JCHEM_PKA_STRONGEST_BASIC>
-4.367819156934712

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
45.052800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxy-5-methylphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0240461 (4-Methylcatechol 2-sulfate)

HMDB0240461
     RDKit          3D
4-Methylcatechol 2-sulfate
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.3264    1.8224    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528    0.6258    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824   -0.3276   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -1.3958   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -1.5430   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -2.6420   -0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.5852    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -0.7196    0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212   -0.0945   -0.2246 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4167   -0.7832    0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -0.4329   -1.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    1.5652    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    0.4856    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    1.9323    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    2.7120    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245    1.7506    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247   -0.2202   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -2.1415   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -3.3348   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    2.0797   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    1.2465    1.4229 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
  5  6  1  0
  5  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  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
 12 20  1  0
 13 21  1  0
M  END
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PDB for HMDB0240461 (4-Methylcatechol 2-sulfate)

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-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       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   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   2.310   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      -2.667   1.540   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    5    7                                                       
CONECT    5    1    2    4                                                  
CONECT    6    3    7    8                                                  
CONECT    7    4    6   12                                                  
CONECT    8    6                                                            
CONECT    9   13                                                            
CONECT   10   13                                                            
CONECT   11   13                                                            
CONECT   12    7   13                                                       
CONECT   13    9   10   11   12                                             
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0240461 (4-Methylcatechol 2-sulfate)

COMPND    HMDB0240461
HETATM    1  C1  UNL     1      -2.326   1.822   0.970  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.553   0.626   0.482  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.182  -0.328  -0.293  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.419  -1.396  -0.706  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.087  -1.543  -0.383  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.632  -2.642  -0.829  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.543  -0.585   0.394  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.889  -0.720   0.730  1.00  0.00           O  
HETATM    9  S1  UNL     1       3.121  -0.094  -0.225  1.00  0.00           S  
HETATM   10  O3  UNL     1       4.417  -0.783   0.176  1.00  0.00           O  
HETATM   11  O4  UNL     1       2.864  -0.433  -1.654  1.00  0.00           O  
HETATM   12  O5  UNL     1       3.259   1.565   0.021  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.219   0.486   0.810  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.263   1.932   0.410  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.692   2.712   0.702  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.524   1.751   2.042  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.225  -0.220  -0.550  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.937  -2.142  -1.320  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.162  -3.335  -1.396  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.276   2.080  -0.807  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.266   1.247   1.423  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   13
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6    7
CONECT    6   19
CONECT    7    8   13   13
CONECT    8    9
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   20
CONECT   13   21
END
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SMILES for HMDB0240461 (4-Methylcatechol 2-sulfate)

CC1=CC(OS(O)(=O)=O)=C(O)C=C1
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INCHI for HMDB0240461 (4-Methylcatechol 2-sulfate)

InChI=1S/C7H8O5S/c1-5-2-3-6(8)7(4-5)12-13(9,10)11/h2-4,8H,1H3,(H,9,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Methylcatechol 2-sulfuric acidGenerator
4-Methylcatechol 2-sulphateGenerator
4-Methylcatechol 2-sulphuric acidGenerator
4-Methyl-catechol-2-O-sulfateHMDB
4-Methyl-catechol-2-O-sulfuric acidHMDB
4-Methyl-catechol-2-O-sulphuric acidHMDB
4-Methylcatechol monosulfateHMDB
4-Methylcatechol monosulphateHMDB
4-Methylcatechol sulfateHMDB
4-Methylcatechol sulphateHMDB
4-Methylcatechol 2-sulfateHMDB
Chemical FormulaC7H8O5S
Average Molecular Weight204.2
Monoisotopic Molecular Weight204.009244532
IUPAC Name(2-hydroxy-5-methylphenyl)oxidanesulfonic acid
Traditional Name(2-hydroxy-5-methylphenyl)oxidanesulfonic acid
CAS Registry Number1851277-94-5
SMILES
CC1=CC(OS(O)(=O)=O)=C(O)C=C1
InChI Identifier
InChI=1S/C7H8O5S/c1-5-2-3-6(8)7(4-5)12-13(9,10)11/h2-4,8H,1H3,(H,9,10,11)
InChI KeyCMEBXVIUEVCAFK-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
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Toluene
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Benzenoid
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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
logP-0.66ALOGPS
logP2.05ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.05 m³·mol⁻¹ChemAxon
Polarizability17.87 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]+145.40630932474
DeepCCS[M-H]-143.0130932474
DeepCCS[M-2H]-177.17330932474
DeepCCS[M+Na]+151.73130932474
AllCCS[M+H]+145.332859911
AllCCS[M+H-H2O]+141.432859911
AllCCS[M+NH4]+149.032859911
AllCCS[M+Na]+150.032859911
AllCCS[M-H]-135.532859911
AllCCS[M+Na-2H]-136.532859911
AllCCS[M+HCOO]-137.632859911

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. Predicted by Afia on May 17, 2022.4.19 minutes32390414
Predicted by Siyang on May 30, 202212.5495 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.92 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1360.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid396.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid136.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid257.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid128.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid482.9 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 Acid604.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)143.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid982.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid376.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1301.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid281.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid340.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate539.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA207.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water162.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methylcatechol 2-sulfateCC1=CC(OS(O)(=O)=O)=C(O)C=C13275.1Standard polar33892256
4-Methylcatechol 2-sulfateCC1=CC(OS(O)(=O)=O)=C(O)C=C11578.1Standard non polar33892256
4-Methylcatechol 2-sulfateCC1=CC(OS(O)(=O)=O)=C(O)C=C11708.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Methylcatechol 2-sulfate,1TMS,isomer #1CC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C11807.7Semi standard non polar33892256
4-Methylcatechol 2-sulfate,1TMS,isomer #2CC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C11722.0Semi standard non polar33892256
4-Methylcatechol 2-sulfate,2TMS,isomer #1CC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C11779.5Semi standard non polar33892256
4-Methylcatechol 2-sulfate,2TMS,isomer #1CC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C11893.4Standard non polar33892256
4-Methylcatechol 2-sulfate,2TMS,isomer #1CC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C12326.8Standard polar33892256
4-Methylcatechol 2-sulfate,1TBDMS,isomer #1CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C12038.8Semi standard non polar33892256
4-Methylcatechol 2-sulfate,1TBDMS,isomer #2CC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C11967.3Semi standard non polar33892256
4-Methylcatechol 2-sulfate,2TBDMS,isomer #1CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12275.5Semi standard non polar33892256
4-Methylcatechol 2-sulfate,2TBDMS,isomer #1CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12415.8Standard non polar33892256
4-Methylcatechol 2-sulfate,2TBDMS,isomer #1CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12504.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylcatechol 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 - 4-Methylcatechol 2-sulfate 10V, Positive-QTOFsplash10-0a4i-0290000000-febc7462a3b6c26a899d2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylcatechol 2-sulfate 20V, Positive-QTOFsplash10-0a70-1910000000-78c0d8c9b714208664842019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylcatechol 2-sulfate 40V, Positive-QTOFsplash10-014i-9000000000-dc0849964913e17d23842019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylcatechol 2-sulfate 10V, Negative-QTOFsplash10-0udi-0190000000-5ba618e90afea2522e9c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylcatechol 2-sulfate 20V, Negative-QTOFsplash10-00di-0930000000-544c74fb22d3383c849b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylcatechol 2-sulfate 40V, Negative-QTOFsplash10-00e9-7900000000-745c25211afb20b1449d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylcatechol 2-sulfate 10V, Positive-QTOFsplash10-0a4i-0590000000-6907ee794f2445aa2b892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylcatechol 2-sulfate 20V, Positive-QTOFsplash10-0a6r-5900000000-9e5bc3d3c44c3af6953a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylcatechol 2-sulfate 40V, Positive-QTOFsplash10-0aor-8900000000-29e30ff2dd9cf78094662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylcatechol 2-sulfate 10V, Negative-QTOFsplash10-0udi-0090000000-ca2df71642be8b8709e32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylcatechol 2-sulfate 20V, Negative-QTOFsplash10-0f6t-9060000000-930997b4286cd7297d422021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylcatechol 2-sulfate 40V, Negative-QTOFsplash10-00l2-9100000000-f11ee7ff2a6306649e4c2021-09-23Wishart 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 Locations
  • Placenta
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected 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 IDFDB031317
KNApSAcK IDNot Available
Chemspider ID59696771
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122397219
PDB IDNot Available
ChEBI ID176436
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. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]