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Showing metabocard for Sulfuric acid 4-methoxyphenyl ester (HMDB0242192)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-08-28 07:27:24 UTC
Update Date2022-09-22 18:34:35 UTC
HMDB IDHMDB0242192
Secondary Accession NumbersNone
Metabolite Identification
Common NameSulfuric acid 4-methoxyphenyl ester
DescriptionSulfuric acid 4-methoxyphenyl ester 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 Sulfuric acid 4-methoxyphenyl ester.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242192 (Sulfuric acid 4-methoxyphenyl ester)


  Mrv1652308282102342D          

 13 13  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    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
   -0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
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3D MOL for HMDB0242192 (Sulfuric acid 4-methoxyphenyl ester)

HMDB0242192
     RDKit          3D
Sulfuric acid 4-methoxyphenyl ester
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.9161    0.2589    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -0.2984    0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -0.4070    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704    0.0403   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -0.0567   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679   -0.6106   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -0.7287   -0.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    0.3689   -0.2598 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8464    1.3086   -1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006   -0.4276   -0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.2580    1.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -1.0734    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -0.9605    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -0.0614   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    1.3717    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9222   -0.0917    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    0.4876   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    0.2936   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    2.1742    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -1.5165    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -1.3293    2.4095 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  2  0
  8 10  2  0
  8 11  1  0
  6 12  1  0
 12 13  2  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
M  END
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3D SDF for HMDB0242192 (Sulfuric acid 4-methoxyphenyl ester)


  Mrv1652308282102342D          

 13 13  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    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
   -0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242192

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
IGTMFIJOUADBDC-UHFFFAOYSA-N

> <FORMULA>
C7H8O5S

> <MOLECULAR_WEIGHT>
204.2

> <EXACT_MASS>
204.009244532

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.05125891158228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-methoxyphenyl)oxidanesulfonic acid

> <JCHEM_LOGP>
1.0366958823333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3053400020813646

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8265290377402845

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
44.493900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4-methoxyphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0242192 (Sulfuric acid 4-methoxyphenyl ester)

HMDB0242192
     RDKit          3D
Sulfuric acid 4-methoxyphenyl ester
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.9161    0.2589    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -0.2984    0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -0.4070    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704    0.0403   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -0.0567   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679   -0.6106   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -0.7287   -0.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    0.3689   -0.2598 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8464    1.3086   -1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006   -0.4276   -0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.2580    1.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -1.0734    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -0.9605    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -0.0614   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    1.3717    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9222   -0.0917    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    0.4876   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    0.2936   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    2.1742    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -1.5165    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -1.3293    2.4095 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  2  0
  8 10  2  0
  8 11  1  0
  6 12  1  0
 12 13  2  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
M  END
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PDB for HMDB0242192 (Sulfuric acid 4-methoxyphenyl ester)

HEADER    PROTEIN                                 28-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-AUG-21         0                                  
HETATM    1  C   UNK     0      -0.000  -3.080   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       0.000  -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   1.540   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  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334  -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  S   UNK     0      -0.000   4.620   0.000  0.00  0.00           S+0
CONECT    1   11                                                            
CONECT    2    4    6                                                       
CONECT    3    5    6                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    2    3   11                                                  
CONECT    7    4    5   12                                                  
CONECT    8   13                                                            
CONECT    9   13                                                            
CONECT   10   13                                                            
CONECT   11    1    6                                                       
CONECT   12    7   13                                                       
CONECT   13    8    9   10   12                                             
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0242192 (Sulfuric acid 4-methoxyphenyl ester)

COMPND    HMDB0242192
HETATM    1  C1  UNL     1      -3.916   0.259   0.139  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.939  -0.298   0.967  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.605  -0.407   0.596  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.170   0.040  -0.634  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.156  -0.057  -1.028  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.068  -0.611  -0.178  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.389  -0.729  -0.520  1.00  0.00           O  
HETATM    8  S1  UNL     1       3.612   0.369  -0.260  1.00  0.00           S  
HETATM    9  O3  UNL     1       3.846   1.309  -1.401  1.00  0.00           O  
HETATM   10  O4  UNL     1       4.901  -0.428  -0.092  1.00  0.00           O  
HETATM   11  O5  UNL     1       3.428   1.258   1.159  1.00  0.00           O  
HETATM   12  C6  UNL     1       0.678  -1.073   1.068  1.00  0.00           C  
HETATM   13  C7  UNL     1      -0.651  -0.960   1.426  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.830  -0.061  -0.926  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.917   1.372   0.174  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.922  -0.092   0.482  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.886   0.488  -1.330  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.501   0.294  -1.994  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.796   2.174   1.023  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.406  -1.517   1.748  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.942  -1.329   2.410  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   12
CONECT    7    8
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   19
CONECT   12   13   13   20
CONECT   13   21
END
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SMILES for HMDB0242192 (Sulfuric acid 4-methoxyphenyl ester)

COC1=CC=C(OS(O)(=O)=O)C=C1
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INCHI for HMDB0242192 (Sulfuric acid 4-methoxyphenyl ester)

InChI=1S/C7H8O5S/c1-11-6-2-4-7(5-3-6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Sulfate 4-methoxyphenyl esterGenerator
Sulphate 4-methoxyphenyl esterGenerator
Sulphuric acid 4-methoxyphenyl esterGenerator
Chemical FormulaC7H8O5S
Average Molecular Weight204.2
Monoisotopic Molecular Weight204.009244532
IUPAC Name(4-methoxyphenyl)oxidanesulfonic acid
Traditional Name(4-methoxyphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=CC=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C7H8O5S/c1-11-6-2-4-7(5-3-6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)
InChI KeyIGTMFIJOUADBDC-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
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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
logP1.04ChemAxon
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.49 m³·mol⁻¹ChemAxon
Polarizability18.05 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]+142.15830932474
DeepCCS[M-H]-139.76230932474
DeepCCS[M-2H]-175.03930932474
DeepCCS[M+Na]+150.1230932474
AllCCS[M+H]+143.932859911
AllCCS[M+H-H2O]+139.832859911
AllCCS[M+NH4]+147.832859911
AllCCS[M+Na]+148.932859911
AllCCS[M-H]-138.332859911
AllCCS[M+Na-2H]-139.232859911
AllCCS[M+HCOO]-140.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202211.5499 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.58 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1436.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid386.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid131.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid234.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid103.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid399.5 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 Acid488.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)122.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid927.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid344.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1118.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid266.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid314.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate438.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA261.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water126.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Sulfuric acid 4-methoxyphenyl esterCOC1=CC=C(OS(O)(=O)=O)C=C12722.5Standard polar33892256
Sulfuric acid 4-methoxyphenyl esterCOC1=CC=C(OS(O)(=O)=O)C=C11569.6Standard non polar33892256
Sulfuric acid 4-methoxyphenyl esterCOC1=CC=C(OS(O)(=O)=O)C=C11733.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sulfuric acid 4-methoxyphenyl ester,1TMS,isomer #1COC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C11745.5Semi standard non polar33892256
Sulfuric acid 4-methoxyphenyl ester,1TMS,isomer #1COC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C11740.9Standard non polar33892256
Sulfuric acid 4-methoxyphenyl ester,1TMS,isomer #1COC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12573.1Standard polar33892256
Sulfuric acid 4-methoxyphenyl ester,1TBDMS,isomer #1COC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C11996.5Semi standard non polar33892256
Sulfuric acid 4-methoxyphenyl ester,1TBDMS,isomer #1COC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12014.3Standard non polar33892256
Sulfuric acid 4-methoxyphenyl ester,1TBDMS,isomer #1COC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12637.9Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID62895957
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14199589
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. Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]