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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 18:41:26 UTC

Update Date

2022-03-07 03:18:21 UTC

HMDB ID

HMDB0240721

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Hydroxy-4-methoxybenzophenone sulfate

Description

2-Hydroxy-4-methoxybenzophenone sulfate 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 a significant number of articles have been published on 2-Hydroxy-4-methoxybenzophenone sulfate.

Structure

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

HMDB0240721
     RDKit          3D
2-Hydroxy-4-methoxybenzophenone sulfate
 33 34  0  0  0  0  0  0  0  0999 V2000
   -4.6309   -2.3147    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033   -1.0401   -0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.6923   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -1.5912   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -1.2002   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    0.1094   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609    0.4815   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    1.3413   -1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -0.0554   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -0.5976    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047   -1.1114    1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.0968    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827   -0.5562   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -0.0454   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    1.0202   -0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    2.3112   -1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    3.5872   -0.1669 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.7481    4.6338   -0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    4.2801   -0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    3.1310    1.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605    0.6155   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6350   -2.4738   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437   -2.4186    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006   -3.1419   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458   -2.6299    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -1.9322   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -0.6196    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312   -1.5402    2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -1.5022    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440   -0.5265   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    0.3928   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871    3.8289    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.3532   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 15 21  2  0
 21  3  1  0
 14  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 20 32  1  0
 21 33  1  0
M  END


  Mrv1652311012019412D          

 21 22  0  0  0  0            999 V2000
    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
    2.1434   -1.2375    0.0000 C   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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    1.4289   -1.6500    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
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  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
 11 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240721

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
ZWXJDELIUOMUOH-UHFFFAOYSA-N

> <FORMULA>
C14H12O6S

> <MOLECULAR_WEIGHT>
308.3

> <EXACT_MASS>
308.03545928

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.091654341767203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-benzoyl-5-methoxyphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
2.4960489196666664

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2094071014473515

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852714840896076

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
75.0694

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-benzoyl-5-methoxyphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240721
     RDKit          3D
2-Hydroxy-4-methoxybenzophenone sulfate
 33 34  0  0  0  0  0  0  0  0999 V2000
   -4.6309   -2.3147    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033   -1.0401   -0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.6923   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -1.5912   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -1.2002   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    0.1094   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609    0.4815   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    1.3413   -1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -0.0554   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -0.5976    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047   -1.1114    1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.0968    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827   -0.5562   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -0.0454   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    1.0202   -0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    2.3112   -1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    3.5872   -0.1669 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.7481    4.6338   -0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    4.2801   -0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    3.1310    1.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605    0.6155   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6350   -2.4738   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437   -2.4186    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006   -3.1419   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458   -2.6299    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -1.9322   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -0.6196    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312   -1.5402    2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -1.5022    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440   -0.5265   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    0.3928   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871    3.8289    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.3532   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 15 21  2  0
 21  3  1  0
 14  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 20 32  1  0
 21 33  1  0
M  END

HEADER    PROTEIN                                 01-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-NOV-20         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   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  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0       8.002  -4.620   0.000  0.00  0.00           S+0
HETATM   19  O   UNK     0       7.232  -3.286   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.772  -5.954   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    5   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0240721
HETATM    1  C1  UNL     1      -4.631  -2.315   0.279  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.203  -1.040  -0.087  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.873  -0.692  -0.276  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.840  -1.591  -0.116  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.534  -1.200  -0.315  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.229   0.109  -0.681  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.161   0.482  -0.899  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.404   1.341  -1.789  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.296  -0.055  -0.176  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.102  -0.598   1.075  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.205  -1.111   1.728  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.470  -1.097   1.172  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.683  -0.556  -0.082  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.581  -0.045  -0.728  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.264   1.020  -0.844  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.974   2.311  -1.205  1.00  0.00           O  
HETATM   17  S1  UNL     1      -0.669   3.587  -0.167  1.00  0.00           S  
HETATM   18  O4  UNL     1      -1.748   4.634  -0.222  1.00  0.00           O  
HETATM   19  O5  UNL     1       0.602   4.280  -0.637  1.00  0.00           O  
HETATM   20  O6  UNL     1      -0.424   3.131   1.414  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.560   0.615  -0.643  1.00  0.00           C  
HETATM   22  H1  UNL     1      -5.635  -2.474  -0.214  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.844  -2.419   1.374  1.00  0.00           H  
HETATM   24  H3  UNL     1      -4.001  -3.142  -0.089  1.00  0.00           H  
HETATM   25  H4  UNL     1      -2.046  -2.630   0.172  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.279  -1.932  -0.194  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.113  -0.620   1.557  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.031  -1.540   2.724  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.328  -1.502   1.692  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.644  -0.527  -0.544  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.697   0.393  -1.722  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.787   3.829   2.014  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.334   1.353  -0.780  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   25
CONECT    5    6    6   26
CONECT    6    7   15
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13   29
CONECT   13   14   14   30
CONECT   14   31
CONECT   15   16   21   21
CONECT   16   17
CONECT   17   18   18   19   19
CONECT   17   20
CONECT   20   32
CONECT   21   33
END

HMDB0240721
     RDKit          3D
2-Hydroxy-4-methoxybenzophenone sulfate
 33 34  0  0  0  0  0  0  0  0999 V2000
   -4.6309   -2.3147    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033   -1.0401   -0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.6923   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -1.5912   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -1.2002   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    0.1094   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609    0.4815   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    1.3413   -1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -0.0554   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -0.5976    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047   -1.1114    1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.0968    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827   -0.5562   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -0.0454   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    1.0202   -0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    2.3112   -1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    3.5872   -0.1669 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.7481    4.6338   -0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    4.2801   -0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    3.1310    1.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605    0.6155   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6350   -2.4738   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437   -2.4186    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006   -3.1419   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458   -2.6299    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -1.9322   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -0.6196    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312   -1.5402    2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -1.5022    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440   -0.5265   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    0.3928   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871    3.8289    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.3532   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 15 21  2  0
 21  3  1  0
 14  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 20 32  1  0
 21 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-4-methoxybenzophenone sulfuric acid	Generator
2-Hydroxy-4-methoxybenzophenone sulphate	Generator
2-Hydroxy-4-methoxybenzophenone sulphuric acid	Generator

Chemical Formula

C₁₄H₁₂O₆S

Average Molecular Weight

308.3

Monoisotopic Molecular Weight

308.03545928

IUPAC Name

(2-benzoyl-5-methoxyphenyl)oxidanesulfonic acid

Traditional Name

(2-benzoyl-5-methoxyphenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(OS(O)(=O)=O)=C(C=C1)C(=O)C1=CC=CC=C1

InChI Identifier

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

InChI Key

ZWXJDELIUOMUOH-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
Phenylsulfate
Arylsulfate
Anisole
Methoxybenzene
Aryl ketone
Phenoxy compound
Benzoyl
Phenol ether
Alkyl aryl ether
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Ketone
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen 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: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240721)

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	0.46	ALOGPS
logP	2.5	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	75.07 m³·mol⁻¹	ChemAxon
Polarizability	29.09 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]+	168.382	30932474
DeepCCS	[M-H]-	166.024	30932474
DeepCCS	[M-2H]-	199.871	30932474
DeepCCS	[M+Na]+	176.053	30932474
AllCCS	[M+H]+	169.5	32859911
AllCCS	[M+H-H2O]+	166.4	32859911
AllCCS	[M+NH4]+	172.5	32859911
AllCCS	[M+Na]+	173.3	32859911
AllCCS	[M-H]-	162.8	32859911
AllCCS	[M+Na-2H]-	162.4	32859911
AllCCS	[M+HCOO]-	162.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.6283 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.54 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2073.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	383.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	165.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	213.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	155.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	554.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	659.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1151.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	454.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1434.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	354.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	381.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	331.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	264.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	71.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-4-methoxybenzophenone sulfate	COC1=CC(OS(O)(=O)=O)=C(C=C1)C(=O)C1=CC=CC=C1	4326.3	Standard polar	33892256
2-Hydroxy-4-methoxybenzophenone sulfate	COC1=CC(OS(O)(=O)=O)=C(C=C1)C(=O)C1=CC=CC=C1	2281.8	Standard non polar	33892256
2-Hydroxy-4-methoxybenzophenone sulfate	COC1=CC(OS(O)(=O)=O)=C(C=C1)C(=O)C1=CC=CC=C1	2550.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-4-methoxybenzophenone sulfate,1TMS,isomer #1	COC1=CC=C(C(=O)C2=CC=CC=C2)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2449.0	Semi standard non polar	33892256
2-Hydroxy-4-methoxybenzophenone sulfate,1TMS,isomer #1	COC1=CC=C(C(=O)C2=CC=CC=C2)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2585.6	Standard non polar	33892256
2-Hydroxy-4-methoxybenzophenone sulfate,1TMS,isomer #1	COC1=CC=C(C(=O)C2=CC=CC=C2)C(OS(=O)(=O)O[Si](C)(C)C)=C1	3633.2	Standard polar	33892256
2-Hydroxy-4-methoxybenzophenone sulfate,1TBDMS,isomer #1	COC1=CC=C(C(=O)C2=CC=CC=C2)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2689.5	Semi standard non polar	33892256
2-Hydroxy-4-methoxybenzophenone sulfate,1TBDMS,isomer #1	COC1=CC=C(C(=O)C2=CC=CC=C2)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2829.4	Standard non polar	33892256
2-Hydroxy-4-methoxybenzophenone sulfate,1TBDMS,isomer #1	COC1=CC=C(C(=O)C2=CC=CC=C2)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3617.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-4-methoxybenzophenone sulfate 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 - 2-Hydroxy-4-methoxybenzophenone sulfate 10V, Negative-QTOF	splash10-0a4i-0009000000-7d00b2c608a324ecaddf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxybenzophenone sulfate 20V, Negative-QTOF	splash10-0a4i-0009000000-6aa818a8fd7c377f85b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxybenzophenone sulfate 40V, Negative-QTOF	splash10-002b-6900000000-0ab274dc4036d5d8547c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxybenzophenone sulfate 10V, Positive-QTOF	splash10-0a6r-0059000000-89cd477e684bb51e2b5e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxybenzophenone sulfate 20V, Positive-QTOF	splash10-0a6r-0795000000-1e292ab4f230b8830d5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxybenzophenone sulfate 40V, Positive-QTOF	splash10-004i-9610000000-e077a2e09360f92a1c32	2021-09-22	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

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

54570501

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 2-Hydroxy-4-methoxybenzophenone sulfate (HMDB0240721)

MOL for HMDB0240721 (2-Hydroxy-4-methoxybenzophenone sulfate)

3D MOL for HMDB0240721 (2-Hydroxy-4-methoxybenzophenone sulfate)

3D SDF for HMDB0240721 (2-Hydroxy-4-methoxybenzophenone sulfate)

3D-SDF for HMDB0240721 (2-Hydroxy-4-methoxybenzophenone sulfate)

PDB for HMDB0240721 (2-Hydroxy-4-methoxybenzophenone sulfate)

3D PDB for HMDB0240721 (2-Hydroxy-4-methoxybenzophenone sulfate)

SMILES for HMDB0240721 (2-Hydroxy-4-methoxybenzophenone sulfate)

INCHI for HMDB0240721 (2-Hydroxy-4-methoxybenzophenone sulfate)

Structure for HMDB0240721 (2-Hydroxy-4-methoxybenzophenone sulfate)

3D Structure for HMDB0240721 (2-Hydroxy-4-methoxybenzophenone sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra