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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 17:54:22 UTC

Update Date

2022-03-07 03:18:20 UTC

HMDB ID

HMDB0240700

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate

Description

5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate, also known as {4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonate, 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 5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0240700
     RDKit          3D
5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.1209   -1.3917    2.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -0.5731    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -0.4120    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897    0.2846   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    0.6029    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -0.3394   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228   -0.0691   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    0.8187   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    1.0328   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873    0.3538    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    0.5386    0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777   -0.3744   -0.3355 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0480   -0.4988   -1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592   -1.7641    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447    0.3856    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -0.5405    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -0.7478    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    0.3351    1.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570   -1.3838    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124    0.1827    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984    1.2038   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989   -0.3197   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017    1.6603   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -1.3654   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -0.2472   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    1.3457   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    1.7389   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9990    0.8906   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -1.0791    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309   -1.4625    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10 16  1  0
 16 17  2  0
  5 18  1  0
 18  2  1  0
 17  7  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
M  END


  Mrv1652309171716242D          

 18 19  0  0  0  0            999 V2000
   -1.7613    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713   -1.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -2.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -0.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -1.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   -1.5718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240700

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)OC1=CC=C(CC2CCC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O6S/c12-11-6-5-10(16-11)7-8-1-3-9(4-2-8)17-18(13,14)15/h1-4,10H,5-7H2,(H,13,14,15)

> <INCHI_KEY>
HWTHTKOQADEPQM-UHFFFAOYSA-N

> <FORMULA>
C11H12O6S

> <MOLECULAR_WEIGHT>
272.27

> <EXACT_MASS>
272.03545928

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.037470904572594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
1.4435740299999997

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0146816073527445

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043281020945252

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
61.31860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240700
     RDKit          3D
5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.1209   -1.3917    2.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -0.5731    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -0.4120    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897    0.2846   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    0.6029    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -0.3394   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228   -0.0691   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    0.8187   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    1.0328   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873    0.3538    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    0.5386    0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777   -0.3744   -0.3355 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0480   -0.4988   -1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592   -1.7641    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447    0.3856    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -0.5405    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -0.7478    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    0.3351    1.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570   -1.3838    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124    0.1827    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984    1.2038   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989   -0.3197   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017    1.6603   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -1.3654   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -0.2472   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    1.3457   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    1.7389   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9990    0.8906   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -1.0791    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309   -1.4625    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10 16  1  0
 16 17  2  0
  5 18  1  0
 18  2  1  0
 17  7  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
M  END

HEADER    PROTEIN                                 17-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-17         0                                  
HETATM    1  C   UNK     0      -3.288   0.202   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.851   1.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.661  -1.205   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.225  -0.120   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.564   4.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.088   5.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.009   2.854   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.382   1.447   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.130  -1.366   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.104   4.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   6.470   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   8.010   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.560  -3.095   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.867  -4.466   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.189  -1.403   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.580   5.565   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.503  -2.773   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0       1.028  -2.934   0.000  0.00  0.00           S+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5    6   10                                                       
CONECT    6    5   11                                                       
CONECT    7    8   10                                                       
CONECT    8    1    2    7                                                  
CONECT    9    3    4   17                                                  
CONECT   10    5    7   16                                                  
CONECT   11    6   12   16                                                  
CONECT   12   11                                                            
CONECT   13   18                                                            
CONECT   14   18                                                            
CONECT   15   18                                                            
CONECT   16   10   11                                                       
CONECT   17    9   18                                                       
CONECT   18   13   14   15   17                                             
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0240700
HETATM    1  O1  UNL     1      -3.121  -1.392   2.790  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.246  -0.573   1.852  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.433  -0.412   1.003  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.890   0.285  -0.221  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.444   0.603   0.058  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.561  -0.339  -0.744  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.123  -0.069  -0.506  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.618   0.819  -1.260  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.973   1.033  -0.988  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.587   0.354   0.044  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.936   0.539   0.347  1.00  0.00           O  
HETATM   12  S1  UNL     1       5.178  -0.374  -0.335  1.00  0.00           S  
HETATM   13  O3  UNL     1       5.048  -0.499  -1.827  1.00  0.00           O  
HETATM   14  O4  UNL     1       5.259  -1.764   0.221  1.00  0.00           O  
HETATM   15  O5  UNL     1       6.645   0.386   0.062  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.833  -0.541   0.799  1.00  0.00           C  
HETATM   17  C11 UNL     1       0.495  -0.748   0.526  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.259   0.335   1.455  1.00  0.00           O  
HETATM   19  H1  UNL     1      -4.857  -1.384   0.663  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.212   0.183   1.517  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.498   1.204  -0.378  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.999  -0.320  -1.140  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.202   1.660  -0.108  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.843  -1.365  -0.436  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.838  -0.247  -1.814  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.141   1.346  -2.060  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.527   1.739  -1.601  1.00  0.00           H  
HETATM   28  H10 UNL     1       6.999   0.891  -0.694  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.317  -1.079   1.616  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.031  -1.463   1.160  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   18   23
CONECT    6    7   24   25
CONECT    7    8    8   17
CONECT    8    9   26
CONECT    9   10   10   27
CONECT   10   11   16
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   28
CONECT   16   17   17   29
CONECT   17   30
END

HMDB0240700
     RDKit          3D
5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.1209   -1.3917    2.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -0.5731    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -0.4120    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897    0.2846   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    0.6029    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -0.3394   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228   -0.0691   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    0.8187   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    1.0328   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873    0.3538    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    0.5386    0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777   -0.3744   -0.3355 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0480   -0.4988   -1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592   -1.7641    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447    0.3856    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -0.5405    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -0.7478    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    0.3351    1.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570   -1.3838    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124    0.1827    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984    1.2038   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989   -0.3197   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017    1.6603   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -1.3654   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -0.2472   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    1.3457   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    1.7389   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9990    0.8906   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -1.0791    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309   -1.4625    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10 16  1  0
 16 17  2  0
  5 18  1  0
 18  2  1  0
 17  7  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfuric acid	Generator
5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulphate	Generator
5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulphuric acid	Generator
{4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonate	HMDB
{4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulphonate	HMDB
{4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulphonic acid	HMDB

Chemical Formula

C₁₁H₁₂O₆S

Average Molecular Weight

272.27

Monoisotopic Molecular Weight

272.03545928

IUPAC Name

{4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OC1=CC=C(CC2CCC(=O)O2)C=C1

InChI Identifier

InChI=1S/C11H12O6S/c12-11-6-5-10(16-11)7-8-1-3-9(4-2-8)17-18(13,14)15/h1-4,10H,5-7H2,(H,13,14,15)

InChI Key

HWTHTKOQADEPQM-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
Monocyclic benzene moiety
Gamma butyrolactone
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Tetrahydrofuran
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.53	ALOGPS
logP	1.44	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	61.32 m³·mol⁻¹	ChemAxon
Polarizability	25.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	159.254	30932474
DeepCCS	[M-H]-	156.896	30932474
DeepCCS	[M-2H]-	189.782	30932474
DeepCCS	[M+Na]+	165.347	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(4'-Hydroxyphenyl)-??-valerolactone 4'-sulfate	OS(=O)(=O)OC1=CC=C(CC2CCC(=O)O2)C=C1	3709.2	Standard polar	33892256
5-(4'-Hydroxyphenyl)-??-valerolactone 4'-sulfate	OS(=O)(=O)OC1=CC=C(CC2CCC(=O)O2)C=C1	2143.5	Standard non polar	33892256
5-(4'-Hydroxyphenyl)-??-valerolactone 4'-sulfate	OS(=O)(=O)OC1=CC=C(CC2CCC(=O)O2)C=C1	2413.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC2CCC(=O)O2)C=C1	2377.1	Semi standard non polar	33892256
5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC2CCC(=O)O2)C=C1	2256.4	Standard non polar	33892256
5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC2CCC(=O)O2)C=C1	3349.1	Standard polar	33892256
5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC2CCC(=O)O2)C=C1	2645.1	Semi standard non polar	33892256
5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC2CCC(=O)O2)C=C1	2520.2	Standard non polar	33892256
5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC2CCC(=O)O2)C=C1	3392.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-5930000000-2e702d86add6c42e772a	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate 10V, Positive-QTOF	splash10-00di-0090000000-6474592a74e199157ae8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate 20V, Positive-QTOF	splash10-08ou-1490000000-614a061606379c7c23ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate 40V, Positive-QTOF	splash10-00tf-3900000000-a42cddd656c978cd07c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate 10V, Negative-QTOF	splash10-00di-0090000000-e682cb8e08d53515ea89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate 20V, Negative-QTOF	splash10-0pi1-9370000000-d74e7d9ac613ff14c35b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate 40V, Negative-QTOF	splash10-000w-9540000000-32a051ef0ecd5cb347d3	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093661

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate (HMDB0240700)

MOL for HMDB0240700 (5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate)

3D MOL for HMDB0240700 (5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate)

3D SDF for HMDB0240700 (5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate)

3D-SDF for HMDB0240700 (5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate)

PDB for HMDB0240700 (5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate)

3D PDB for HMDB0240700 (5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate)

SMILES for HMDB0240700 (5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate)

INCHI for HMDB0240700 (5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate)

Structure for HMDB0240700 (5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate)

3D Structure for HMDB0240700 (5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra