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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:05:00 UTC

Update Date

2021-09-26 23:08:51 UTC

HMDB ID

HMDB0254695

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone

Description

3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone, also known as MF tricyclic or merck frosst tricyclic, belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review a significant number of articles have been published on 3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(3,4-difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5h)-furanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone 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

HMDB0254695
     RDKit          3D
3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone
 36 38  0  0  0  0  0  0  0  0999 V2000
    4.2405    2.5200   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348    1.1079    0.7442 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.3079    1.5598    2.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    0.1856    0.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    0.2186    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155   -0.7577   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -1.4841   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974   -1.2394    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -2.0518   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -1.5869   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664   -0.1853   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    0.0745    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910    1.3699    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    2.4379    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8949    3.6793    0.3032 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    2.1779   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    3.2398   -1.1488 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020    0.8813   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -2.7092   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -2.5569   -0.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -3.8202   -0.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -3.5091   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -0.2624    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    0.4705    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    2.4712   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.5016   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    3.4630    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -0.9509   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -2.2301   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -0.7394    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885    1.5744    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    0.7388   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -3.7126   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -4.0721    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -0.0433    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164    1.2392    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  8 23  1  0
 23 24  2  0
 24  5  1  0
 22  9  1  0
 18 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  7 29  1  0
 12 30  1  0
 13 31  1  0
 18 32  1  0
 22 33  1  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
M  END

  Mrv1652309112116052D          

 24 26  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -0.7027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.4014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254695

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC(F)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12F2O4S/c1-24(21,22)12-5-2-10(3-6-12)13-9-23-17(20)16(13)11-4-7-14(18)15(19)8-11/h2-8H,9H2,1H3

> <INCHI_KEY>
INRQTVDUZFESAO-UHFFFAOYSA-N

> <FORMULA>
C17H12F2O4S

> <MOLECULAR_WEIGHT>
350.34

> <EXACT_MASS>
350.042436366

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.0086387672296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-difluorophenyl)-4-(4-methanesulfonylphenyl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.8463143766666663

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.703370005944976

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.100863764936115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.994078023651189

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
84.51290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-difluorophenyl)-4-(4-methanesulfonylphenyl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254695
     RDKit          3D
3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone
 36 38  0  0  0  0  0  0  0  0999 V2000
    4.2405    2.5200   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348    1.1079    0.7442 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.3079    1.5598    2.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    0.1856    0.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    0.2186    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155   -0.7577   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -1.4841   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974   -1.2394    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -2.0518   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -1.5869   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664   -0.1853   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    0.0745    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910    1.3699    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    2.4379    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8949    3.6793    0.3032 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    2.1779   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    3.2398   -1.1488 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020    0.8813   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -2.7092   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -2.5569   -0.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -3.8202   -0.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -3.5091   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -0.2624    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    0.4705    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    2.4712   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.5016   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    3.4630    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -0.9509   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -2.2301   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -0.7394    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885    1.5744    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    0.7388   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -3.7126   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -4.0721    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -0.0433    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164    1.2392    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  8 23  1  0
 23 24  2  0
 24  5  1  0
 22  9  1  0
 18 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  7 29  1  0
 12 30  1  0
 13 31  1  0
 18 32  1  0
 22 33  1  0
 22 34  1  0
 23 35  1  0
 24 36  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       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.009  -5.926   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.564  -4.680   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.364  -1.233   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.829  -0.757   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.973  -1.788   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.653  -3.294   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.189  -3.770   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0       8.438  -1.312   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       6.149   0.749   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   11                                                       
CONECT   17   12   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20                                                            
CONECT   24   19                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0254695
HETATM    1  C1  UNL     1       4.241   2.520  -0.316  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.235   1.108   0.744  1.00  0.00           S  
HETATM    3  O1  UNL     1       4.308   1.560   2.196  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.389   0.186   0.462  1.00  0.00           O  
HETATM    5  C2  UNL     1       2.727   0.219   0.492  1.00  0.00           C  
HETATM    6  C3  UNL     1       2.716  -0.758  -0.481  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.544  -1.484  -0.716  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.397  -1.239   0.011  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.796  -2.052  -0.279  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.022  -1.587  -0.373  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.466  -0.185  -0.211  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.609   0.075   0.512  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.091   1.370   0.686  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.407   2.438   0.118  1.00  0.00           C  
HETATM   15  F1  UNL     1      -3.895   3.679   0.303  1.00  0.00           F  
HETATM   16  C12 UNL     1      -2.255   2.178  -0.611  1.00  0.00           C  
HETATM   17  F2  UNL     1      -1.614   3.240  -1.149  1.00  0.00           F  
HETATM   18  C13 UNL     1      -1.802   0.881  -0.767  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.924  -2.709  -0.699  1.00  0.00           C  
HETATM   20  O3  UNL     1      -4.182  -2.557  -0.849  1.00  0.00           O  
HETATM   21  O4  UNL     1      -2.148  -3.820  -0.786  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.834  -3.509  -0.492  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.454  -0.262   0.966  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.603   0.471   1.218  1.00  0.00           C  
HETATM   25  H1  UNL     1       5.135   2.471  -0.992  1.00  0.00           H  
HETATM   26  H2  UNL     1       3.355   2.502  -0.985  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.194   3.463   0.248  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.613  -0.951  -1.052  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.622  -2.230  -1.495  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.142  -0.739   0.953  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.988   1.574   1.255  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.905   0.739  -1.347  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.196  -3.713  -1.385  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.453  -4.072   0.392  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.419  -0.043   1.563  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.616   1.239   1.983  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   24
CONECT    6    7   28
CONECT    7    8    8   29
CONECT    8    9   23
CONECT    9   10   10   22
CONECT   10   11   19
CONECT   11   12   12   18
CONECT   12   13   30
CONECT   13   14   14   31
CONECT   14   15   16
CONECT   16   17   18   18
CONECT   18   32
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   33   34
CONECT   23   24   24   35
CONECT   24   36
END

HMDB0254695
     RDKit          3D
3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone
 36 38  0  0  0  0  0  0  0  0999 V2000
    4.2405    2.5200   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348    1.1079    0.7442 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.3079    1.5598    2.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    0.1856    0.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    0.2186    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155   -0.7577   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -1.4841   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974   -1.2394    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -2.0518   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -1.5869   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664   -0.1853   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    0.0745    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910    1.3699    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    2.4379    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8949    3.6793    0.3032 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    2.1779   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    3.2398   -1.1488 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020    0.8813   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -2.7092   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -2.5569   -0.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -3.8202   -0.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -3.5091   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -0.2624    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    0.4705    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    2.4712   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.5016   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    3.4630    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -0.9509   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -2.2301   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -0.7394    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885    1.5744    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    0.7388   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -3.7126   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -4.0721    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -0.0433    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164    1.2392    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  8 23  1  0
 23 24  2  0
 24  5  1  0
 22  9  1  0
 18 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  7 29  1  0
 12 30  1  0
 13 31  1  0
 18 32  1  0
 22 33  1  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(3,4-Difluorophenyl)-4-(4-(methylsulphonyl)phenyl)-2(5H)-furanone	Generator
3-(3,4-Difluorophenyl)-4-(4-methanesulphonylphenyl)-2,5-dihydrofuran-2-one	HMDB
3-(3,4-Difluorophenyl)4-(4-(methylsulfonyl)phenyl)-2-(5H)-furanone	HMDB
MF Tricyclic	HMDB
Merck frosst tricyclic	HMDB

Chemical Formula

C₁₇H₁₂F₂O₄S

Average Molecular Weight

350.34

Monoisotopic Molecular Weight

350.042436366

IUPAC Name

3-(3,4-difluorophenyl)-4-(4-methanesulfonylphenyl)-2,5-dihydrofuran-2-one

Traditional Name

3-(3,4-difluorophenyl)-4-(4-methanesulfonylphenyl)-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC(F)=C(F)C=C1

InChI Identifier

InChI=1S/C17H12F2O4S/c1-24(21,22)12-5-2-10(3-6-12)13-9-23-17(20)16(13)11-4-7-14(18)15(19)8-11/h2-8H,9H2,1H3

InChI Key

INRQTVDUZFESAO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Benzenesulfonyl group
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
2-furanone
Benzenoid
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Sulfonyl
Sulfone
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organofluoride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.23	ALOGPS
logP	2.85	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.1	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.51 m³·mol⁻¹	ChemAxon
Polarizability	32.01 Å³	ChemAxon
Number of Rings	3	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]+	178.706	30932474
DeepCCS	[M-H]-	176.348	30932474
DeepCCS	[M-2H]-	210.146	30932474
DeepCCS	[M+Na]+	185.267	30932474
AllCCS	[M+H]+	178.2	32859911
AllCCS	[M+H-H2O]+	174.9	32859911
AllCCS	[M+NH4]+	181.2	32859911
AllCCS	[M+Na]+	182.1	32859911
AllCCS	[M-H]-	174.5	32859911
AllCCS	[M+Na-2H]-	173.8	32859911
AllCCS	[M+HCOO]-	173.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone	CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC(F)=C(F)C=C1	4091.2	Standard polar	33892256
3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone	CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC(F)=C(F)C=C1	2733.1	Standard non polar	33892256
3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone	CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC(F)=C(F)C=C1	3002.9	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 - 3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abc-0269000000-68e34fc5f338bc7a802c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

113454

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127923

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 3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone (HMDB0254695)

MOL for HMDB0254695 (3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone)

3D MOL for HMDB0254695 (3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone)

3D SDF for HMDB0254695 (3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone)

3D-SDF for HMDB0254695 (3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone)

PDB for HMDB0254695 (3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone)

3D PDB for HMDB0254695 (3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone)

SMILES for HMDB0254695 (3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone)

INCHI for HMDB0254695 (3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone)

Structure for HMDB0254695 (3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone)

3D Structure for HMDB0254695 (3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra