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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:33:42 UTC

Update Date

2021-09-26 22:59:41 UTC

HMDB ID

HMDB0249076

Secondary Accession Numbers

None

Metabolite Identification

Common Name

benzyl styryl sulfone

Description

benzyl styryl sulfone belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review a significant number of articles have been published on benzyl styryl sulfone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzyl styryl sulfone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically benzyl styryl sulfone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0249076
     RDKit          3D
benzyl styryl sulfone
 32 33  0  0  0  0  0  0  0  0999 V2000
    0.1902    0.9695   -1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -0.4664   -1.1553 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4467   -1.2822   -2.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -0.8016    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -0.6283    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -0.1444    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169   -0.1339    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665    0.3191    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927    0.7864   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    0.7869   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    0.3266   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -1.0094   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -0.3541   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -0.9446    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -0.3365    1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331    0.8556    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706    1.4524    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    0.8524   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769   -1.2451    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -0.9636    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -0.4850    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8876    0.3115    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839    1.1427   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    1.1522   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    0.3824   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -0.8591   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -2.1089   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -1.8799    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -0.8002    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102    1.3359    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    2.3944    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    1.3751   -1.6137 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
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11  6  1  0
 18 13  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END

  Mrv1652309112105332D          

 18 19  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
 11  8  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249076

> <DATABASE_NAME>
hmdb

> <SMILES>
O=S(=O)(CC1=CC=CC=C1)C=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O2S/c16-18(17,13-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-12H,13H2

> <INCHI_KEY>
MRTIWTGAGMZREP-UHFFFAOYSA-N

> <FORMULA>
C15H14O2S

> <MOLECULAR_WEIGHT>
258.34

> <EXACT_MASS>
258.071450865

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.85190059194625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-phenylethenesulfonyl)methyl]benzene

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.911177431333333

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.899449422994564

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
74.36770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-phenylethenesulfonyl)methyl]benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249076
     RDKit          3D
benzyl styryl sulfone
 32 33  0  0  0  0  0  0  0  0999 V2000
    0.1902    0.9695   -1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -0.4664   -1.1553 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4467   -1.2822   -2.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -0.8016    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -0.6283    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -0.1444    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169   -0.1339    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665    0.3191    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927    0.7864   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    0.7869   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    0.3266   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -1.0094   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -0.3541   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -0.9446    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -0.3365    1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331    0.8556    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706    1.4524    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    0.8524   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769   -1.2451    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -0.9636    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -0.4850    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8876    0.3115    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839    1.1427   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    1.1522   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    0.3824   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -0.8591   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -2.1089   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -1.8799    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -0.8002    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102    1.3359    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    2.3944    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    1.3751   -1.6137 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
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11  6  1  0
 18 13  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -4.001  -3.850   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      -3.231  -2.516   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.771  -5.184   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0249076
HETATM    1  O1  UNL     1       0.190   0.970  -1.475  1.00  0.00           O  
HETATM    2  S1  UNL     1       0.301  -0.466  -1.155  1.00  0.00           S  
HETATM    3  O2  UNL     1      -0.447  -1.282  -2.165  1.00  0.00           O  
HETATM    4  C1  UNL     1      -0.291  -0.802   0.420  1.00  0.00           C  
HETATM    5  C2  UNL     1      -1.478  -0.628   0.890  1.00  0.00           C  
HETATM    6  C3  UNL     1      -2.723  -0.144   0.425  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.817  -0.134   1.307  1.00  0.00           C  
HETATM    8  C5  UNL     1      -5.066   0.319   0.946  1.00  0.00           C  
HETATM    9  C6  UNL     1      -5.293   0.786  -0.315  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.247   0.787  -1.192  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.974   0.327  -0.828  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.011  -1.009  -1.329  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.919  -0.354  -0.387  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.185  -0.945   0.828  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.046  -0.337   1.752  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.633   0.856   1.456  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.371   1.452   0.241  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.523   0.852  -0.667  1.00  0.00           C  
HETATM   19  H1  UNL     1       0.477  -1.245   1.169  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.544  -0.964   2.013  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.729  -0.485   2.323  1.00  0.00           H  
HETATM   22  H4  UNL     1      -5.888   0.312   1.657  1.00  0.00           H  
HETATM   23  H5  UNL     1      -6.284   1.143  -0.592  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.402   1.152  -2.196  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.248   0.382  -1.605  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.267  -0.859  -2.394  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.991  -2.109  -1.153  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.763  -1.880   1.122  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.253  -0.800   2.702  1.00  0.00           H  
HETATM   30  H12 UNL     1       5.310   1.336   2.180  1.00  0.00           H  
HETATM   31  H13 UNL     1       4.835   2.394   0.007  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.354   1.375  -1.614  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4   12
CONECT    4    5    5   19
CONECT    5    6   20
CONECT    6    7    7   11
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   25
CONECT   12   13   26   27
CONECT   13   14   14   18
CONECT   14   15   28
CONECT   15   16   16   29
CONECT   16   17   30
CONECT   17   18   18   31
CONECT   18   32
END

HMDB0249076
     RDKit          3D
benzyl styryl sulfone
 32 33  0  0  0  0  0  0  0  0999 V2000
    0.1902    0.9695   -1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -0.4664   -1.1553 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4467   -1.2822   -2.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -0.8016    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -0.6283    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -0.1444    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169   -0.1339    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665    0.3191    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927    0.7864   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    0.7869   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    0.3266   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -1.0094   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -0.3541   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -0.9446    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -0.3365    1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331    0.8556    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706    1.4524    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    0.8524   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769   -1.2451    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -0.9636    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -0.4850    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8876    0.3115    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839    1.1427   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    1.1522   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    0.3824   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -0.8591   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -2.1089   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -1.8799    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -0.8002    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102    1.3359    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    2.3944    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    1.3751   -1.6137 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
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11  6  1  0
 18 13  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Benzyl styryl sulphone	Generator

Chemical Formula

C₁₅H₁₄O₂S

Average Molecular Weight

258.34

Monoisotopic Molecular Weight

258.071450865

IUPAC Name

[(2-phenylethenesulfonyl)methyl]benzene

Traditional Name

[(2-phenylethenesulfonyl)methyl]benzene

CAS Registry Number

Not Available

SMILES

O=S(=O)(CC1=CC=CC=C1)C=CC1=CC=CC=C1

InChI Identifier

InChI=1S/C15H14O2S/c16-18(17,13-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-12H,13H2

InChI Key

MRTIWTGAGMZREP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Sulfonyl
Sulfone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	2.84	ALOGPS
logP	2.91	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	19.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	74.37 m³·mol⁻¹	ChemAxon
Polarizability	27.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	152.97	30932474
DeepCCS	[M-H]-	150.574	30932474
DeepCCS	[M-2H]-	183.667	30932474
DeepCCS	[M+Na]+	158.882	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
benzyl styryl sulfone	O=S(=O)(CC1=CC=CC=C1)C=CC1=CC=CC=C1	3403.3	Standard polar	33892256
benzyl styryl sulfone	O=S(=O)(CC1=CC=CC=C1)C=CC1=CC=CC=C1	2269.8	Standard non polar	33892256
benzyl styryl sulfone	O=S(=O)(CC1=CC=CC=C1)C=CC1=CC=CC=C1	2357.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - benzyl styryl sulfone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-b18809bd796ff6d45064	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - benzyl styryl sulfone 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 - benzyl styryl sulfone 10V, Negative-QTOF	splash10-0a4i-0090000000-98049a81710e7f8972da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - benzyl styryl sulfone 20V, Negative-QTOF	splash10-0a4i-0090000000-98049a81710e7f8972da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - benzyl styryl sulfone 40V, Negative-QTOF	splash10-052f-9450000000-6ececa2e764eae882215	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - benzyl styryl sulfone 10V, Positive-QTOF	splash10-0a4i-0290000000-5d552ed04479d55a03e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - benzyl styryl sulfone 20V, Positive-QTOF	splash10-0a4l-9840000000-e24b30e1395e47a29135	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - benzyl styryl sulfone 40V, Positive-QTOF	splash10-0udl-8910000000-e1d8735756d43d3850d5	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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	Not Specified	Not Specified	Normal	31557052	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

Not Available

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

54087886

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for benzyl styryl sulfone (HMDB0249076)

MOL for HMDB0249076 (benzyl styryl sulfone)

3D MOL for HMDB0249076 (benzyl styryl sulfone)

3D SDF for HMDB0249076 (benzyl styryl sulfone)

3D-SDF for HMDB0249076 (benzyl styryl sulfone)

PDB for HMDB0249076 (benzyl styryl sulfone)

3D PDB for HMDB0249076 (benzyl styryl sulfone)

SMILES for HMDB0249076 (benzyl styryl sulfone)

INCHI for HMDB0249076 (benzyl styryl sulfone)

Structure for HMDB0249076 (benzyl styryl sulfone)

3D Structure for HMDB0249076 (benzyl styryl sulfone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra