Hmdb loader

Showing metabocard for 2-(4-Methoxyphenyl)ethyl hydrogen sulfate (HMDB0304915)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-29 22:53:58 UTC
Update Date2021-09-29 22:53:58 UTC
HMDB IDHMDB0304915
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(4-Methoxyphenyl)ethyl hydrogen sulfate
Description[2-(4-methoxyphenyl)ethoxy]sulfonic acid belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group. Based on a literature review very few articles have been published on [2-(4-methoxyphenyl)ethoxy]sulfonic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304915 (2-(4-Methoxyphenyl)ethyl hydrogen sulfate)


  Mrv1652309302100542D          

 15 15  0  0  0  0            999 V2000
    0.0000    2.4750    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
    0.7145    1.2375    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
    1.4289   -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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
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3D MOL for HMDB0304915 (2-(4-Methoxyphenyl)ethyl hydrogen sulfate)

HMDB0304915
     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
    5.0140    0.5206    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.2060    0.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    0.1217    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133   -0.1632    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -0.2763    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213   -0.0977   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -0.1270   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642   -0.9430   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -0.2491    1.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163    0.1319    0.8215 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5888    1.5343    1.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930   -0.7782    1.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552    0.1530   -0.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    0.2058   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    0.3108   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764    0.0059    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    1.6180   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611    0.0501   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -0.3073    2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -0.5490    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    1.0041   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -0.4200   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -1.8333    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -1.3415   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083    0.2858   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.3504   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386    0.5873   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  6 14  1  0
 14 15  2  0
 15  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
M  END
Download

3D SDF for HMDB0304915 (2-(4-Methoxyphenyl)ethyl hydrogen sulfate)


  Mrv1652309302100542D          

 15 15  0  0  0  0            999 V2000
    0.0000    2.4750    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
    0.7145    1.2375    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
    1.4289   -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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304915

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O5S/c1-13-9-4-2-8(3-5-9)6-7-14-15(10,11)12/h2-5H,6-7H2,1H3,(H,10,11,12)

> <INCHI_KEY>
LIEMNMRUKMNDIT-UHFFFAOYSA-N

> <FORMULA>
C9H12O5S

> <MOLECULAR_WEIGHT>
232.25

> <EXACT_MASS>
232.04054466

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.319705712714907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(4-methoxyphenyl)ethoxy]sulfonic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
1.3918717560000002

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.921234170588856

> <JCHEM_PKA_STRONGEST_BASIC>
-4.825796865559878

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
54.08390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methoxyphenyl)ethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304915 (2-(4-Methoxyphenyl)ethyl hydrogen sulfate)

HMDB0304915
     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
    5.0140    0.5206    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.2060    0.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    0.1217    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133   -0.1632    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -0.2763    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213   -0.0977   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -0.1270   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642   -0.9430   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -0.2491    1.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163    0.1319    0.8215 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5888    1.5343    1.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930   -0.7782    1.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552    0.1530   -0.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    0.2058   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    0.3108   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764    0.0059    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    1.6180   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611    0.0501   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -0.3073    2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -0.5490    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    1.0041   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -0.4200   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -1.8333    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -1.3415   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083    0.2858   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.3504   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386    0.5873   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  6 14  1  0
 14 15  2  0
 15  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
M  END
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PDB for HMDB0304915 (2-(4-Methoxyphenyl)ethyl hydrogen 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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   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       2.667  -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       0.000   0.000   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  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       4.001  -5.390   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.231  -6.724   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.771  -4.056   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0304915 (2-(4-Methoxyphenyl)ethyl hydrogen sulfate)

COMPND    HMDB0304915
HETATM    1  C1  UNL     1       5.014   0.521   0.056  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.983   0.206   0.996  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.682   0.122   0.606  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.713  -0.163   1.573  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.391  -0.276   1.193  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.021  -0.098  -0.104  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.307  -0.127  -0.669  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.364  -0.943  -0.006  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.741  -0.249   1.198  1.00  0.00           O  
HETATM   10  S1  UNL     1      -4.416   0.132   0.822  1.00  0.00           S  
HETATM   11  O3  UNL     1      -4.589   1.534   1.340  1.00  0.00           O  
HETATM   12  O4  UNL     1      -5.393  -0.778   1.321  1.00  0.00           O  
HETATM   13  O5  UNL     1      -4.455   0.153  -0.900  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.037   0.206  -1.083  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.342   0.311  -0.736  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.976   0.006   0.346  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.145   1.618  -0.023  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.761   0.050  -0.950  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.993  -0.307   2.610  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.377  -0.549   1.918  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.641   1.004  -0.661  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.250  -0.420  -1.750  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.788  -1.833   0.481  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.213  -1.342  -0.487  1.00  0.00           H  
HETATM   25  H10 UNL     1      -5.308   0.286  -1.280  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.745   0.350  -2.094  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.039   0.587  -1.502  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   14
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   25
CONECT   14   15   15   26
CONECT   15   27
END
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SMILES for HMDB0304915 (2-(4-Methoxyphenyl)ethyl hydrogen sulfate)

COC1=CC=C(CCOS(O)(=O)=O)C=C1
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INCHI for HMDB0304915 (2-(4-Methoxyphenyl)ethyl hydrogen sulfate)

InChI=1S/C9H12O5S/c1-13-9-4-2-8(3-5-9)6-7-14-15(10,11)12/h2-5H,6-7H2,1H3,(H,10,11,12)
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Synonyms
ValueSource
[2-(4-Methoxyphenyl)ethoxy]sulfonateGenerator
[2-(4-Methoxyphenyl)ethoxy]sulphonateGenerator
[2-(4-Methoxyphenyl)ethoxy]sulphonic acidGenerator
2-(4-Methoxyphenyl)ethyl hydrogen sulfuric acidGenerator
2-(4-Methoxyphenyl)ethyl hydrogen sulphateGenerator
2-(4-Methoxyphenyl)ethyl hydrogen sulphuric acidGenerator
Chemical FormulaC9H12O5S
Average Molecular Weight232.25
Monoisotopic Molecular Weight232.04054466
IUPAC Name[2-(4-methoxyphenyl)ethoxy]sulfonic acid
Traditional Name2-(4-methoxyphenyl)ethoxysulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=CC=C(CCOS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C9H12O5S/c1-13-9-4-2-8(3-5-9)6-7-14-15(10,11)12/h2-5H,6-7H2,1H3,(H,10,11,12)
InChI KeyLIEMNMRUKMNDIT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassTyrosols and derivatives
Direct ParentTyrosols and derivatives
Alternative Parents
Substituents
  • Tyrosol derivative
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Alkyl sulfate
  • Organic sulfuric acid or derivatives
  • 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
logP-0.53ALOGPS
logP1.39ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity54.08 m³·mol⁻¹ChemAxon
Polarizability22.32 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]+150.50932859911
AllCCS[M+H-H2O]+146.65532859911
AllCCS[M+Na]+155.12332859911
AllCCS[M+NH4]+154.09232859911
AllCCS[M-H]-148.25932859911
AllCCS[M+Na-2H]-148.85132859911
AllCCS[M+HCOO]-149.59332859911
DeepCCS[M+H]+153.330932474
DeepCCS[M-H]-150.94230932474
DeepCCS[M-2H]-184.90530932474
DeepCCS[M+Na]+159.50530932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(4-Methoxyphenyl)ethyl hydrogen sulfate,1TMS,isomer #1COC1=CC=C(CCOS(=O)(=O)O[Si](C)(C)C)C=C11999.0Semi standard non polar33892256
2-(4-Methoxyphenyl)ethyl hydrogen sulfate,1TMS,isomer #1COC1=CC=C(CCOS(=O)(=O)O[Si](C)(C)C)C=C11939.3Standard non polar33892256
2-(4-Methoxyphenyl)ethyl hydrogen sulfate,1TMS,isomer #1COC1=CC=C(CCOS(=O)(=O)O[Si](C)(C)C)C=C12821.4Standard polar33892256
2-(4-Methoxyphenyl)ethyl hydrogen sulfate,1TBDMS,isomer #1COC1=CC=C(CCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12243.4Semi standard non polar33892256
2-(4-Methoxyphenyl)ethyl hydrogen sulfate,1TBDMS,isomer #1COC1=CC=C(CCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12220.1Standard non polar33892256
2-(4-Methoxyphenyl)ethyl hydrogen sulfate,1TBDMS,isomer #1COC1=CC=C(CCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12843.3Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methoxyphenyl)ethyl hydrogen sulfate 10V, Positive-QTOFsplash10-0019-0930000000-641020bfdd28141ac9022021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methoxyphenyl)ethyl hydrogen sulfate 20V, Positive-QTOFsplash10-000i-2900000000-5b7a41d2c010927969542021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methoxyphenyl)ethyl hydrogen sulfate 40V, Positive-QTOFsplash10-0573-6900000000-41e7952195bc4f5572cf2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methoxyphenyl)ethyl hydrogen sulfate 10V, Negative-QTOFsplash10-001i-0090000000-0b9c354983b49381efd62021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methoxyphenyl)ethyl hydrogen sulfate 20V, Negative-QTOFsplash10-0002-9010000000-69d48814fb6976780c8c2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methoxyphenyl)ethyl hydrogen sulfate 40V, Negative-QTOFsplash10-0002-9100000000-28cd8b80e27eed43fe402021-10-22Wishart 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 Compound88463799
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 ]