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Showing metabocard for 2-(3,5-Dihydroxyphenyl)ethanol sulfate (HMDB0240693)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 17:49:53 UTC
Update Date2022-03-07 03:18:20 UTC
HMDB IDHMDB0240693
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(3,5-Dihydroxyphenyl)ethanol sulfate
Description2-(3,5-Dihydroxyphenyl)ethanol sulfate 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-(3,5-Dihydroxyphenyl)ethanol sulfate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240693 (2-(3,5-Dihydroxyphenyl)ethanol sulfate)


  Mrv1652309121709242D          

 15 15  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 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    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  6 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0240693 (2-(3,5-Dihydroxyphenyl)ethanol sulfate)

HMDB0240693
     RDKit          3D
2-(3,5-Dihydroxyphenyl)ethanol sulfate
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.2960   -1.6427   -1.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -0.8280   -0.4624 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.2365    0.4473   -0.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740   -1.6890    0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -0.6678    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    0.0766    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191    1.4086    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    2.1344    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    3.4703    0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    1.4829   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    0.1612   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874   -0.4438   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668   -1.0767   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580   -2.0830    0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -0.5179   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918   -1.7512    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    1.8971    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    3.7118    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    2.0927   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    0.3709   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418   -1.1183   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777   -0.3427    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -1.5189   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -1.9943    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -1.5793   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  2  0
 15  6  1  0
  4 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
 12 21  1  0
 13 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0240693 (2-(3,5-Dihydroxyphenyl)ethanol sulfate)


  Mrv1652309121709242D          

 15 15  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 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    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  6 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240693

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCC1=CC(OS(O)(=O)=O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O6S/c9-2-1-6-3-7(10)5-8(4-6)14-15(11,12)13/h3-5,9-10H,1-2H2,(H,11,12,13)

> <INCHI_KEY>
QGXITCCVKOBDDI-UHFFFAOYSA-N

> <FORMULA>
C8H10O6S

> <MOLECULAR_WEIGHT>
234.22

> <EXACT_MASS>
234.019809216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.83854415722816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-1.5659785412885934

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.051004569127038

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1951042373890832

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4402606138552647

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
51.58250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240693 (2-(3,5-Dihydroxyphenyl)ethanol sulfate)

HMDB0240693
     RDKit          3D
2-(3,5-Dihydroxyphenyl)ethanol sulfate
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.2960   -1.6427   -1.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -0.8280   -0.4624 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.2365    0.4473   -0.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740   -1.6890    0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -0.6678    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    0.0766    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191    1.4086    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    2.1344    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    3.4703    0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    1.4829   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    0.1612   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874   -0.4438   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668   -1.0767   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580   -2.0830    0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -0.5179   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918   -1.7512    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    1.8971    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    3.7118    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    2.0927   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    0.3709   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418   -1.1183   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777   -0.3427    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -1.5189   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -1.9943    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -1.5793   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  2  0
 15  6  1  0
  4 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
 12 21  1  0
 13 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
Download

PDB for HMDB0240693 (2-(3,5-Dihydroxyphenyl)ethanol sulfate)

HEADER    PROTEIN                                 12-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-17         0                                  
HETATM    1  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       5.335  -0.000   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.105  -1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.565   1.334   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    4                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0240693 (2-(3,5-Dihydroxyphenyl)ethanol sulfate)

COMPND    HMDB0240693
HETATM    1  O1  UNL     1       3.296  -1.643  -1.691  1.00  0.00           O  
HETATM    2  S1  UNL     1       3.660  -0.828  -0.462  1.00  0.00           S  
HETATM    3  O2  UNL     1       4.237   0.447  -0.930  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.874  -1.689   0.326  1.00  0.00           O  
HETATM    5  O4  UNL     1       2.365  -0.668   0.587  1.00  0.00           O  
HETATM    6  C1  UNL     1       1.232   0.077   0.366  1.00  0.00           C  
HETATM    7  C2  UNL     1       1.119   1.409   0.734  1.00  0.00           C  
HETATM    8  C3  UNL     1      -0.034   2.134   0.499  1.00  0.00           C  
HETATM    9  O5  UNL     1      -0.146   3.470   0.867  1.00  0.00           O  
HETATM   10  C4  UNL     1      -1.097   1.483  -0.127  1.00  0.00           C  
HETATM   11  C5  UNL     1      -1.030   0.161  -0.509  1.00  0.00           C  
HETATM   12  C6  UNL     1      -2.187  -0.444  -1.158  1.00  0.00           C  
HETATM   13  C7  UNL     1      -3.167  -1.077  -0.210  1.00  0.00           C  
HETATM   14  O6  UNL     1      -2.658  -2.083   0.555  1.00  0.00           O  
HETATM   15  C8  UNL     1       0.144  -0.518  -0.251  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.692  -1.751   1.300  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.933   1.897   1.209  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.498   3.712   1.780  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.981   2.093  -0.290  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.757   0.371  -1.695  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.842  -1.118  -1.946  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.678  -0.343   0.438  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.982  -1.519  -0.852  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.744  -1.994   1.516  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.249  -1.579  -0.538  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   16
CONECT    5    6
CONECT    6    7    7   15
CONECT    7    8   17
CONECT    8    9   10   10
CONECT    9   18
CONECT   10   11   19
CONECT   11   12   15   15
CONECT   12   13   20   21
CONECT   13   14   22   23
CONECT   14   24
CONECT   15   25
END
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SMILES for HMDB0240693 (2-(3,5-Dihydroxyphenyl)ethanol sulfate)

OCCC1=CC(OS(O)(=O)=O)=CC(O)=C1
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INCHI for HMDB0240693 (2-(3,5-Dihydroxyphenyl)ethanol sulfate)

InChI=1S/C8H10O6S/c9-2-1-6-3-7(10)5-8(4-6)14-15(11,12)13/h3-5,9-10H,1-2H2,(H,11,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(3,5-Dihydroxyphenyl)ethanol sulfuric acidGenerator
2-(3,5-Dihydroxyphenyl)ethanol sulphateGenerator
2-(3,5-Dihydroxyphenyl)ethanol sulphuric acidGenerator
[3-Hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonateHMDB
[3-Hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulphonateHMDB
[3-Hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulphonic acidHMDB
Chemical FormulaC8H10O6S
Average Molecular Weight234.22
Monoisotopic Molecular Weight234.019809216
IUPAC Name[3-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid
Traditional Name[3-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OCCC1=CC(OS(O)(=O)=O)=CC(O)=C1
InChI Identifier
InChI=1S/C8H10O6S/c9-2-1-6-3-7(10)5-8(4-6)14-15(11,12)13/h3-5,9-10H,1-2H2,(H,11,12,13)
InChI KeyQGXITCCVKOBDDI-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
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Benzenoid
  • Primary alcohol
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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-1.3ALOGPS
logP-1.6ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.58 m³·mol⁻¹ChemAxon
Polarizability20.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+152.99130932474
DeepCCS[M-H]-150.62530932474
DeepCCS[M-2H]-183.76930932474
DeepCCS[M+Na]+159.07630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(3,5-Dihydroxyphenyl)ethanol sulfateOCCC1=CC(OS(O)(=O)=O)=CC(O)=C13879.1Standard polar33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfateOCCC1=CC(OS(O)(=O)=O)=CC(O)=C12012.6Standard non polar33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfateOCCC1=CC(OS(O)(=O)=O)=CC(O)=C12276.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(3,5-Dihydroxyphenyl)ethanol sulfate,1TMS,isomer #1C[Si](C)(C)OCCC1=CC(O)=CC(OS(=O)(=O)O)=C12204.1Semi standard non polar33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,1TMS,isomer #2C[Si](C)(C)OC1=CC(CCO)=CC(OS(=O)(=O)O)=C12167.7Semi standard non polar33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,1TMS,isomer #3C[Si](C)(C)OS(=O)(=O)OC1=CC(O)=CC(CCO)=C12203.1Semi standard non polar33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,2TMS,isomer #1C[Si](C)(C)OCCC1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C12188.5Semi standard non polar33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,2TMS,isomer #2C[Si](C)(C)OCCC1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C12213.4Semi standard non polar33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,2TMS,isomer #3C[Si](C)(C)OC1=CC(CCO)=CC(OS(=O)(=O)O[Si](C)(C)C)=C12170.3Semi standard non polar33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,3TMS,isomer #1C[Si](C)(C)OCCC1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C12171.5Semi standard non polar33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,3TMS,isomer #1C[Si](C)(C)OCCC1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C12291.6Standard non polar33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,3TMS,isomer #1C[Si](C)(C)OCCC1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C12662.5Standard polar33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC1=CC(O)=CC(OS(=O)(=O)O)=C12485.2Semi standard non polar33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(CCO)=CC(OS(=O)(=O)O)=C12413.9Semi standard non polar33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(O)=CC(CCO)=C12456.3Semi standard non polar33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C12679.2Semi standard non polar33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCCC1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12675.7Semi standard non polar33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(CCO)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12644.6Semi standard non polar33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12868.2Semi standard non polar33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13032.1Standard non polar33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12879.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol 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 - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 10V, Positive-QTOFsplash10-014r-0190000000-b8eee11b1b8d3217ac472019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 20V, Positive-QTOFsplash10-00kr-0940000000-3ac149dd9b571638e3532019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 40V, Positive-QTOFsplash10-066r-5900000000-d68c5d692b41f5f7890a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 10V, Negative-QTOFsplash10-001i-0090000000-e5ffd4c660d93fe265bc2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 20V, Negative-QTOFsplash10-0udi-0950000000-d0909bd0703022d9a65c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 40V, Negative-QTOFsplash10-0080-3900000000-c06a3f25fd67a63ce3d72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 10V, Positive-QTOFsplash10-000i-0290000000-a0c5a91d9747201125962021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 20V, Positive-QTOFsplash10-000i-0920000000-357550372c436bea2feb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 40V, Positive-QTOFsplash10-08fu-9600000000-3a706356388567aee62a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 10V, Negative-QTOFsplash10-001i-0090000000-eca90ea63f53424bf9732021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 20V, Negative-QTOFsplash10-0fyk-5290000000-2e4cfda213c0fe2be9082021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 40V, Negative-QTOFsplash10-0002-9100000000-7351560255ec36e6fde12021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H 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 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 CompoundNot Available
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