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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:16:07 UTC

Update Date

2021-09-26 23:15:38 UTC

HMDB ID

HMDB0258614

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulisobenzone

Description

Sulisobenzone, also known as sungard, belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on Sulisobenzone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulisobenzone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulisobenzone 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

HMDB0258614
     RDKit          3D
Sulisobenzone
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8409   -1.3695    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -0.4296    0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -0.6096    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938   -1.7628   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -1.8833   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -3.0868   -1.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -0.8321   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -0.9016   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -1.7699   -1.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -0.0298   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    0.5373    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222    1.3900    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    1.6790    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572    1.1124   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382    0.2823   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    0.3559    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    0.4330    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    1.9088    1.0243 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1484    2.9186    1.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767    2.5262    0.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    1.6285    2.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8130   -1.9064   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927   -2.1054    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142   -0.8001    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -2.5833   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -3.3665   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    0.3122    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110    1.8295    2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401    2.3387    0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728    1.3354   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484   -0.1601   -2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    1.1881    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205    1.8209    2.5070 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 17  3  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 21 33  1  0
M  END


  Mrv1572004221604162D          

 21 22  0  0  0  0            999 V2000
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  2  0  0  0  0
 20  1  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258614

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C=C(C(=O)C2=CC=CC=C2)C(O)=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)

> <INCHI_KEY>
CXVGEDCSTKKODG-UHFFFAOYSA-N

> <FORMULA>
C14H12O6S

> <MOLECULAR_WEIGHT>
308.3

> <EXACT_MASS>
308.03545928

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.143297148701055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzoyl-4-hydroxy-2-methoxybenzene-1-sulfonic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
2.8022689826666665

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.567169921332094

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4157440429829276

> <JCHEM_PKA_STRONGEST_BASIC>
-4.958492295126123

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
75.7001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sungard

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258614
     RDKit          3D
Sulisobenzone
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8409   -1.3695    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -0.4296    0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -0.6096    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938   -1.7628   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -1.8833   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -3.0868   -1.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -0.8321   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -0.9016   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -1.7699   -1.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -0.0298   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    0.5373    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222    1.3900    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    1.6790    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572    1.1124   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382    0.2823   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    0.3559    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    0.4330    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    1.9088    1.0243 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1484    2.9186    1.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767    2.5262    0.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    1.6285    2.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8130   -1.9064   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927   -2.1054    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142   -0.8001    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -2.5833   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -3.3665   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    0.3122    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110    1.8295    2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401    2.3387    0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728    1.3354   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484   -0.1601   -2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    1.1881    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205    1.8209    2.5070 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 17  3  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 21 33  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   2.310   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  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   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      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.438   0.564   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.898  -2.104   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0      -6.668  -0.770   0.000  0.00  0.00           S+0
CONECT    1   20                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7   10   13                                                       
CONECT    8   11   12                                                       
CONECT    9    5    6   14                                                  
CONECT   10    7   11   14                                                  
CONECT   11    8   10   15                                                  
CONECT   12    8   13   20                                                  
CONECT   13    7   12   21                                                  
CONECT   14    9   10   16                                                  
CONECT   15   11                                                            
CONECT   16   14                                                            
CONECT   17   21                                                            
CONECT   18   21                                                            
CONECT   19   21                                                            
CONECT   20    1   12                                                       
CONECT   21   13   17   18   19                                             
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0258614
HETATM    1  C1  UNL     1       4.841  -1.370   0.236  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.824  -0.430   0.409  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.497  -0.610   0.082  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.994  -1.763  -0.467  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.616  -1.883  -0.779  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.259  -3.087  -1.316  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.228  -0.832  -0.529  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.615  -0.902  -0.905  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.996  -1.770  -1.728  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.681  -0.030  -0.408  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.680   0.537   0.843  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.722   1.390   1.208  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.752   1.679   0.353  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.757   1.112  -0.900  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.738   0.282  -1.250  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.288   0.356   0.036  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.631   0.433   0.325  1.00  0.00           C  
HETATM   18  S1  UNL     1       2.244   1.909   1.024  1.00  0.00           S  
HETATM   19  O4  UNL     1       1.148   2.919   1.222  1.00  0.00           O  
HETATM   20  O5  UNL     1       3.277   2.526   0.135  1.00  0.00           O  
HETATM   21  O6  UNL     1       2.935   1.629   2.528  1.00  0.00           O  
HETATM   22  H1  UNL     1       4.813  -1.906  -0.728  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.893  -2.105   1.081  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.814  -0.800   0.231  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.650  -2.583  -0.663  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.632  -3.366  -1.575  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.903   0.312   1.557  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.711   1.830   2.191  1.00  0.00           H  
HETATM   29  H8  UNL     1      -5.540   2.339   0.660  1.00  0.00           H  
HETATM   30  H9  UNL     1      -5.573   1.335  -1.589  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.748  -0.160  -2.236  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.368   1.188   0.205  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.921   1.821   2.507  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   17
CONECT    4    5   25
CONECT    5    6    7    7
CONECT    6   26
CONECT    7    8   16
CONECT    8    9    9   10
CONECT   10   11   11   15
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   14   29
CONECT   14   15   15   30
CONECT   15   31
CONECT   16   17   17   32
CONECT   17   18
CONECT   18   19   19   20   20
CONECT   18   21
CONECT   21   33
END

HMDB0258614
     RDKit          3D
Sulisobenzone
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8409   -1.3695    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -0.4296    0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -0.6096    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938   -1.7628   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -1.8833   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -3.0868   -1.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -0.8321   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -0.9016   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -1.7699   -1.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -0.0298   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    0.5373    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222    1.3900    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    1.6790    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572    1.1124   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382    0.2823   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    0.3559    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    0.4330    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    1.9088    1.0243 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1484    2.9186    1.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767    2.5262    0.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    1.6285    2.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8130   -1.9064   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927   -2.1054    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142   -0.8001    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -2.5833   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -3.3665   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    0.3122    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110    1.8295    2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401    2.3387    0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728    1.3354   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484   -0.1601   -2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    1.1881    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205    1.8209    2.5070 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 17  3  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 21 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sungard	Kegg
5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonate	Generator
5-Benzoyl-4-hydroxy-2-methoxybenzenesulphonate	Generator
5-Benzoyl-4-hydroxy-2-methoxybenzenesulphonic acid	Generator
Uval	MeSH
Benzophenone-4	MeSH
BP-4 Benzophenone	MeSH
Sulisobenzone	MeSH
5-Benzoyl-4-hydroxy-2-methoxybenzene sulfonic acid	MeSH
Sulisobenzone, monosodium salt	MeSH
2-Hydroxy-4-methoxybenzophenone-5-sulfonic acid	MeSH
5-Benzoyl-4-hydroxy-2-methoxybenzene-1-sulfonate	Generator
5-Benzoyl-4-hydroxy-2-methoxybenzene-1-sulphonate	Generator
5-Benzoyl-4-hydroxy-2-methoxybenzene-1-sulphonic acid	Generator

Chemical Formula

C₁₄H₁₂O₆S

Average Molecular Weight

308.3

Monoisotopic Molecular Weight

308.03545928

IUPAC Name

5-benzoyl-4-hydroxy-2-methoxybenzene-1-sulfonic acid

Traditional Name

sungard

CAS Registry Number

Not Available

SMILES

COC1=C(C=C(C(=O)C2=CC=CC=C2)C(O)=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)

InChI Key

CXVGEDCSTKKODG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Diphenylmethane
Aryl-phenylketone
Benzenesulfonate
Methoxyphenol
Benzenesulfonyl group
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Anisole
Phenol ether
Methoxybenzene
Phenoxy compound
Aryl ketone
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Ketone
Ether
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organosulfur compound
Organic oxygen 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)

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	0.39	ALOGPS
logP	2.8	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	75.7 m³·mol⁻¹	ChemAxon
Polarizability	29.14 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]+	170.496	30932474
DeepCCS	[M-H]-	168.138	30932474
DeepCCS	[M-2H]-	201.024	30932474
DeepCCS	[M+Na]+	176.589	30932474
AllCCS	[M+H]+	168.8	32859911
AllCCS	[M+H-H2O]+	165.2	32859911
AllCCS	[M+NH4]+	172.1	32859911
AllCCS	[M+Na]+	173.0	32859911
AllCCS	[M-H]-	165.0	32859911
AllCCS	[M+Na-2H]-	164.7	32859911
AllCCS	[M+HCOO]-	164.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulisobenzone	COC1=C(C=C(C(=O)C2=CC=CC=C2)C(O)=C1)S(O)(=O)=O	4708.4	Standard polar	33892256
Sulisobenzone	COC1=C(C=C(C(=O)C2=CC=CC=C2)C(O)=C1)S(O)(=O)=O	2138.5	Standard non polar	33892256
Sulisobenzone	COC1=C(C=C(C(=O)C2=CC=CC=C2)C(O)=C1)S(O)(=O)=O	2635.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulisobenzone,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C=C1S(=O)(=O)O[Si](C)(C)C	2603.1	Semi standard non polar	33892256
Sulisobenzone,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C=C1S(=O)(=O)O[Si](C)(C)C	2787.4	Standard non polar	33892256
Sulisobenzone,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2=CC=CC=C2)C=C1S(=O)(=O)O[Si](C)(C)C	3344.6	Standard polar	33892256
Sulisobenzone,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC=C2)C=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	3060.1	Semi standard non polar	33892256
Sulisobenzone,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC=C2)C=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	3292.2	Standard non polar	33892256
Sulisobenzone,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2=CC=CC=C2)C=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	3438.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulisobenzone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-0791000000-3063f65eea7566b3ae7a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulisobenzone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulisobenzone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulisobenzone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulisobenzone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulisobenzone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulisobenzone LC-ESI-QTOF , negative-QTOF	splash10-0a4i-0009000000-b7570e368c88fbc8d642	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulisobenzone LC-ESI-QTOF , negative-QTOF	splash10-0a4i-0059000000-b9a35ff3e9d6a406e10d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulisobenzone LC-ESI-QTOF , negative-QTOF	splash10-03gi-7590000000-b7afd1d3d333b910051d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulisobenzone LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0009000000-c154c7f2b1e4927895e7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulisobenzone LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0009000000-c154c7f2b1e4927895e7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulisobenzone LC-ESI-ITFT , negative-QTOF	splash10-004i-0090000000-06a746f7069331a7e1eb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulisobenzone LC-ESI-ITFT , negative-QTOF	splash10-004i-0090000000-630b349ace208ebc90ac	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulisobenzone LC-ESI-QFT , negative-QTOF	splash10-0a4i-0039000000-2906928c028576eb0991	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulisobenzone LC-ESI-QFT , negative-QTOF	splash10-0a4i-0049000000-ad08ab192ca26f47f98f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulisobenzone LC-ESI-QFT , positive-QTOF	splash10-0a59-0397000000-664b396d8f30a365ead8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulisobenzone 10V, Negative-QTOF	splash10-0a4i-0009000000-8dc68cc76290562b60d2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulisobenzone 50V, Positive-QTOF	splash10-000i-0900000000-975a13104ccda4ea176e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulisobenzone 20V, Negative-QTOF	splash10-0a4i-0059000000-a88f88de68815d3070f5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulisobenzone 40V, Negative-QTOF	splash10-03gi-7590000000-4f5d9e1637a90970e099	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulisobenzone 40V, Positive-QTOF	splash10-03gi-7590000000-385f44aca37892537438	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulisobenzone 40V, Positive-QTOF	splash10-001r-0890000000-f4fd8136a26013c432fd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulisobenzone 30V, Positive-QTOF	splash10-001i-0090000000-278b808cc70b114cac92	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulisobenzone 20V, Positive-QTOF	splash10-0a4i-0059000000-fd3dcb24e8566dba4b23	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulisobenzone 60V, Positive-QTOF	splash10-01t9-4390000000-e69f28ee0c53ef57486d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulisobenzone 10V, Positive-QTOF	splash10-0a4i-0359000000-dcd8322ac4ca28ca0aed	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulisobenzone 20V, Positive-QTOF	splash10-0a4i-0962000000-1b01156ebec68a4e73a0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulisobenzone 40V, Positive-QTOF	splash10-0a4i-2910000000-3c5c85366cca49fbe0e0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulisobenzone 10V, Negative-QTOF	splash10-0a4i-0019000000-b3bedc3f35c94860cb30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulisobenzone 20V, Negative-QTOF	splash10-0a6r-2398000000-2f40e6754719be3828ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulisobenzone 40V, Negative-QTOF	splash10-0umi-6970000000-13ba1f8e1e0ea6d533a5	2016-08-03	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

DB11185

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

18829

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulisobenzone

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

rw1131431

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 Sulisobenzone (HMDB0258614)

MOL for HMDB0258614 (Sulisobenzone)

3D MOL for HMDB0258614 (Sulisobenzone)

3D SDF for HMDB0258614 (Sulisobenzone)

3D-SDF for HMDB0258614 (Sulisobenzone)

PDB for HMDB0258614 (Sulisobenzone)

3D PDB for HMDB0258614 (Sulisobenzone)

SMILES for HMDB0258614 (Sulisobenzone)

INCHI for HMDB0258614 (Sulisobenzone)

Structure for HMDB0258614 (Sulisobenzone)

3D Structure for HMDB0258614 (Sulisobenzone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra