Hmdb loader
Survey

Showing metabocard for 2-Methoxy-4-methylphenol sulfate (HMDB0304925)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-29 23:04:21 UTC
Update Date2021-09-29 23:04:21 UTC
HMDB IDHMDB0304925
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methoxy-4-methylphenol sulfate
Description(2-methoxy-4-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-methoxy-4-methylphenyl)oxidanesulfonic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304925 (2-Methoxy-4-methylphenol sulfate)


  Mrv1652309302101052D          

 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
   -0.7145    2.0625    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
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    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
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
 12  2  1  0  0  0  0
 12  8  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 HMDB0304925 (2-Methoxy-4-methylphenol sulfate)

HMDB0304925
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.7641    2.7359    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    1.4445    0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    0.4757   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.7693    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -0.1695    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609    0.1654    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -1.4324   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505   -1.7353   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -0.8093   -0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -1.0185   -0.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -1.5205    0.2995 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6590   -1.0323    1.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -2.9858    0.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -0.8055   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399    2.6682    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    3.4175    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    3.0800   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897    1.7729    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    1.1538    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838    0.1356   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -0.5745    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074   -2.2230   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -2.7383   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.7740   -0.9959 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  1  0
  5  7  2  0
  7  8  1  0
  8  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
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0304925 (2-Methoxy-4-methylphenol sulfate)


  Mrv1652309302101052D          

 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
   -0.7145    2.0625    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
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    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
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
 12  2  1  0  0  0  0
 12  8  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>
HMDB0304925

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O5S/c1-6-3-4-7(8(5-6)12-2)13-14(9,10)11/h3-5H,1-2H3,(H,9,10,11)

> <INCHI_KEY>
LILXPJXZNJTPQZ-UHFFFAOYSA-N

> <FORMULA>
C8H10O5S

> <MOLECULAR_WEIGHT>
218.22

> <EXACT_MASS>
218.024894596

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.988918275032244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-methoxy-4-methylphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
1.5501172716666667

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.118743841836145

> <JCHEM_PKA_STRONGEST_BASIC>
-4.917213427446264

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
49.53510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-methoxy-4-methylphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304925 (2-Methoxy-4-methylphenol sulfate)

HMDB0304925
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.7641    2.7359    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    1.4445    0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    0.4757   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.7693    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -0.1695    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609    0.1654    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -1.4324   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505   -1.7353   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -0.8093   -0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -1.0185   -0.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -1.5205    0.2995 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6590   -1.0323    1.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -2.9858    0.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -0.8055   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399    2.6682    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    3.4175    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    3.0800   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897    1.7729    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    1.1538    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838    0.1356   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -0.5745    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074   -2.2230   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -2.7383   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.7740   -0.9959 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  1  0
  5  7  2  0
  7  8  1  0
  8  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
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0304925 (2-Methoxy-4-methylphenol 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  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.437   3.286   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.897   5.954   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001   5.390   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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       2.667   4.620   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2   12                                                            
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    6    8                                                       
CONECT    6    1    3    5                                                  
CONECT    7    4    8   13                                                  
CONECT    8    5    7   12                                                  
CONECT    9   14                                                            
CONECT   10   14                                                            
CONECT   11   14                                                            
CONECT   12    2    8                                                       
CONECT   13    7   14                                                       
CONECT   14    9   10   11   13                                             
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for HMDB0304925 (2-Methoxy-4-methylphenol sulfate)

COMPND    HMDB0304925
HETATM    1  C1  UNL     1       0.764   2.736   0.438  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.158   1.445   0.022  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.171   0.476  -0.088  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.143   0.769   0.199  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.133  -0.169   0.098  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.561   0.165   0.415  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.766  -1.432  -0.307  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.451  -1.735  -0.597  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.537  -0.809  -0.499  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.864  -1.018  -0.766  1.00  0.00           O  
HETATM   11  S1  UNL     1       3.048  -1.521   0.300  1.00  0.00           S  
HETATM   12  O3  UNL     1       2.659  -1.032   1.689  1.00  0.00           O  
HETATM   13  O4  UNL     1       3.230  -2.986   0.387  1.00  0.00           O  
HETATM   14  O5  UNL     1       4.529  -0.805  -0.045  1.00  0.00           O  
HETATM   15  H1  UNL     1       0.440   2.668   1.492  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.635   3.418   0.322  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.023   3.080  -0.251  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.390   1.773   0.514  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.571   1.154   0.907  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.184   0.136  -0.502  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.891  -0.574   1.181  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.507  -2.223  -0.407  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.151  -2.738  -0.920  1.00  0.00           H  
HETATM   24  H10 UNL     1       4.736  -0.774  -0.996  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    7    7
CONECT    6   19   20   21
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   24
END
Download

SMILES for HMDB0304925 (2-Methoxy-4-methylphenol sulfate)

COC1=C(OS(O)(=O)=O)C=CC(C)=C1
Download

INCHI for HMDB0304925 (2-Methoxy-4-methylphenol sulfate)

InChI=1S/C8H10O5S/c1-6-3-4-7(8(5-6)12-2)13-14(9,10)11/h3-5H,1-2H3,(H,9,10,11)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(2-Methoxy-4-methylphenyl)oxidanesulfonateGenerator
(2-Methoxy-4-methylphenyl)oxidanesulphonateGenerator
(2-Methoxy-4-methylphenyl)oxidanesulphonic acidGenerator
2-Methoxy-4-methylphenol sulfuric acidGenerator
2-Methoxy-4-methylphenol sulphateGenerator
2-Methoxy-4-methylphenol sulphuric acidGenerator
Chemical FormulaC8H10O5S
Average Molecular Weight218.22
Monoisotopic Molecular Weight218.024894596
IUPAC Name(2-methoxy-4-methylphenyl)oxidanesulfonic acid
Traditional Name(2-methoxy-4-methylphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=C(OS(O)(=O)=O)C=CC(C)=C1
InChI Identifier
InChI=1S/C8H10O5S/c1-6-3-4-7(8(5-6)12-2)13-14(9,10)11/h3-5H,1-2H3,(H,9,10,11)
InChI KeyLILXPJXZNJTPQZ-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
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Toluene
  • 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-0.4ALOGPS
logP1.55ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.54 m³·mol⁻¹ChemAxon
Polarizability19.99 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]+146.47832859911
AllCCS[M+H-H2O]+142.42932859911
AllCCS[M+Na]+151.32932859911
AllCCS[M+NH4]+150.24432859911
AllCCS[M-H]-141.21932859911
AllCCS[M+Na-2H]-141.91432859911
AllCCS[M+HCOO]-142.75832859911
DeepCCS[M+H]+150.15430932474
DeepCCS[M-H]-147.79630932474
DeepCCS[M-2H]-181.59530932474
DeepCCS[M+Na]+156.44230932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methoxy-4-methylphenol sulfate,1TMS,isomer #1COC1=CC(C)=CC=C1OS(=O)(=O)O[Si](C)(C)C1733.2Semi standard non polar33892256
2-Methoxy-4-methylphenol sulfate,1TMS,isomer #1COC1=CC(C)=CC=C1OS(=O)(=O)O[Si](C)(C)C1791.3Standard non polar33892256
2-Methoxy-4-methylphenol sulfate,1TMS,isomer #1COC1=CC(C)=CC=C1OS(=O)(=O)O[Si](C)(C)C2554.5Standard polar33892256
2-Methoxy-4-methylphenol sulfate,1TBDMS,isomer #1COC1=CC(C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C1989.0Semi standard non polar33892256
2-Methoxy-4-methylphenol sulfate,1TBDMS,isomer #1COC1=CC(C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2053.8Standard non polar33892256
2-Methoxy-4-methylphenol sulfate,1TBDMS,isomer #1COC1=CC(C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2609.1Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-4-methylphenol sulfate 10V, Positive-QTOFsplash10-014i-0190000000-6d31cb27329e6b7f4bed2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-4-methylphenol sulfate 20V, Positive-QTOFsplash10-0a70-5910000000-27dc9bdb8d126858b4ae2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-4-methylphenol sulfate 40V, Positive-QTOFsplash10-0arc-9800000000-518aa697b365a79cb7432021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-4-methylphenol sulfate 10V, Negative-QTOFsplash10-014i-2090000000-5b7ea9117284098fc2a32021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-4-methylphenol sulfate 20V, Negative-QTOFsplash10-0002-9000000000-b427a7756f10c58e23532021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-4-methylphenol sulfate 40V, Negative-QTOFsplash10-0002-9000000000-b427a7756f10c58e23532021-10-22Wishart 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 Compound68503634
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 ]