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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:12:28 UTC

Update Date

2021-09-26 23:15:33 UTC

HMDB ID

HMDB0258570

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulcotrione

Description

sulcotrione belongs to the class of organic compounds known as benzoylcyclohexane-1,3-diones. These are alkyl-phenylketones where the alkyl group is a cyclohexane 1,3-dione. Based on a literature review a significant number of articles have been published on sulcotrione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulcotrione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulcotrione 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

HMDB0258570
     RDKit          3D
Sulcotrione
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.8410    0.4698   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551   -0.6692   -1.0632 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8640   -0.3903   -2.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162   -2.0600   -0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -0.4518   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    0.3509   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    0.4954   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -0.1539    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    0.0286    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -0.1729    2.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935    0.4219    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    0.6250    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538    0.3152    2.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3481    1.2403    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118    0.2273   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242   -0.4531   -1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -0.6268   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -1.5886   -0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -0.9528    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -1.8185    2.6019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -1.1158    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    1.4889   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672    0.1810   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273    0.3346    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    0.8609   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    1.1222   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365    1.3647   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    2.1512   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1761    1.4981    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5344   -0.4528   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185    0.8219   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327    0.1009   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596   -1.4482   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355   -1.7443    1.1507 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
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  1  0
 19 21  2  0
 21  5  1  0
 17 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  7 26  1  0
 11 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 21 34  1  0
M  END


  Mrv1652306031605582D          

 21 22  0  0  0  0            999 V2000
   -2.8579   -3.3000    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
    2.8579   -1.6500    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
   -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   -1.6500    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
   -0.7145   -1.2375    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
    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  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
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 12  2  0  0  0  0
 18 14  2  0  0  0  0
 21  1  1  0  0  0  0
 21  8  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258570

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)C1C(=O)CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

> <INCHI_KEY>
PQTBTIFWAXVEPB-UHFFFAOYSA-N

> <FORMULA>
C14H13ClO5S

> <MOLECULAR_WEIGHT>
328.76

> <EXACT_MASS>
328.0172224

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.762364615492817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chloro-4-methanesulfonylbenzoyl)cyclohexane-1,3-dione

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.7541820483333332

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.665133581119356

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1996218479289964

> <JCHEM_PKA_STRONGEST_BASIC>
-7.287599053862232

> <JCHEM_POLAR_SURFACE_AREA>
85.35

> <JCHEM_REFRACTIVITY>
77.85779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ICIA0051 (sulcotrione)

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258570
     RDKit          3D
Sulcotrione
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.8410    0.4698   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551   -0.6692   -1.0632 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8640   -0.3903   -2.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162   -2.0600   -0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -0.4518   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    0.3509   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    0.4954   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -0.1539    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    0.0286    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -0.1729    2.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935    0.4219    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    0.6250    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538    0.3152    2.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3481    1.2403    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118    0.2273   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242   -0.4531   -1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -0.6268   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -1.5886   -0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -0.9528    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -1.8185    2.6019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -1.1158    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    1.4889   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672    0.1810   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273    0.3346    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    0.8609   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    1.1222   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365    1.3647   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    2.1512   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1761    1.4981    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5344   -0.4528   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185    0.8219   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327    0.1009   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596   -1.4482   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355   -1.7443    1.1507 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
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  1  0
 19 21  2  0
 21  5  1  0
 17 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  7 26  1  0
 11 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 21 34  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   16  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.231  -6.724   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.771  -4.056   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0      -4.001  -5.390   0.000  0.00  0.00           S+0
CONECT    1   21                                                            
CONECT    2    3    4                                                       
CONECT    3    2   11                                                       
CONECT    4    2   12                                                       
CONECT    5    6    8                                                       
CONECT    6    5    9                                                       
CONECT    7    8   10                                                       
CONECT    8    5    7   21                                                  
CONECT    9    6   10   14                                                  
CONECT   10    7    9   15                                                  
CONECT   11    3   13   16                                                  
CONECT   12    4   13   17                                                  
CONECT   13   11   12   14                                                  
CONECT   14    9   13   18                                                  
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17   12                                                            
CONECT   18   14                                                            
CONECT   19   21                                                            
CONECT   20   21                                                            
CONECT   21    1    8   19   20                                             
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0258570
HETATM    1  C1  UNL     1       5.841   0.470  -0.215  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.755  -0.669  -1.063  1.00  0.00           S  
HETATM    3  O1  UNL     1       4.864  -0.390  -2.518  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.216  -2.060  -0.783  1.00  0.00           O  
HETATM    5  C2  UNL     1       3.116  -0.452  -0.515  1.00  0.00           C  
HETATM    6  C3  UNL     1       2.186   0.351  -1.143  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.915   0.495  -0.649  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.506  -0.154   0.501  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.832   0.029   1.032  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.983  -0.173   2.287  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.994   0.422   0.243  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.216   0.625   1.075  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.254   0.315   2.209  1.00  0.00           O  
HETATM   14  C9  UNL     1      -4.348   1.240   0.353  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.812   0.227  -0.673  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.724  -0.453  -1.427  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.438  -0.627  -0.753  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.700  -1.589  -0.958  1.00  0.00           O  
HETATM   19  C13 UNL     1       1.434  -0.953   1.125  1.00  0.00           C  
HETATM   20 CL1  UNL     1       1.005  -1.818   2.602  1.00  0.00          CL  
HETATM   21  C14 UNL     1       2.717  -1.116   0.649  1.00  0.00           C  
HETATM   22  H1  UNL     1       5.623   1.489  -0.567  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.867   0.181  -0.491  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.727   0.335   0.879  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.506   0.861  -2.051  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.197   1.122  -1.149  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.837   1.365  -0.355  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.953   2.151  -0.180  1.00  0.00           H  
HETATM   29  H8  UNL     1      -5.176   1.498   1.013  1.00  0.00           H  
HETATM   30  H9  UNL     1      -5.534  -0.453  -0.167  1.00  0.00           H  
HETATM   31  H10 UNL     1      -5.419   0.822  -1.408  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.533   0.101  -2.380  1.00  0.00           H  
HETATM   33  H12 UNL     1      -4.160  -1.448  -1.762  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.436  -1.744   1.151  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   21
CONECT    6    7   25
CONECT    7    8    8   26
CONECT    8    9   19
CONECT    9   10   10   11
CONECT   11   12   17   27
CONECT   12   13   13   14
CONECT   14   15   28   29
CONECT   15   16   30   31
CONECT   16   17   32   33
CONECT   17   18   18
CONECT   19   20   21   21
CONECT   21   34
END

HMDB0258570
     RDKit          3D
Sulcotrione
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.8410    0.4698   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551   -0.6692   -1.0632 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.8640   -0.3903   -2.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162   -2.0600   -0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -0.4518   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    0.3509   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    0.4954   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -0.1539    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    0.0286    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -0.1729    2.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935    0.4219    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    0.6250    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538    0.3152    2.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3481    1.2403    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118    0.2273   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242   -0.4531   -1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -0.6268   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -1.5886   -0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -0.9528    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -1.8185    2.6019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -1.1158    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    1.4889   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672    0.1810   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273    0.3346    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    0.8609   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    1.1222   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365    1.3647   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    2.1512   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1761    1.4981    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5344   -0.4528   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185    0.8219   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327    0.1009   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596   -1.4482   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355   -1.7443    1.1507 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
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  1  0
 19 21  2  0
 21  5  1  0
 17 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  7 26  1  0
 11 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 21 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2-chloro-4-Methanesulfonylbenzoyl)-1,3-cyclohexanedione	MeSH

Chemical Formula

C₁₄H₁₃ClO₅S

Average Molecular Weight

328.76

Monoisotopic Molecular Weight

328.0172224

IUPAC Name

2-(2-chloro-4-methanesulfonylbenzoyl)cyclohexane-1,3-dione

Traditional Name

ICIA0051 (sulcotrione)

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)C1C(=O)CCCC1=O

InChI Identifier

InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

InChI Key

PQTBTIFWAXVEPB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoylcyclohexane-1,3-diones. These are alkyl-phenylketones where the alkyl group is a cyclohexane 1,3-dione.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Benzoylcyclohexane-1,3-diones

Alternative Parents

Substituents

Benzoylcyclohexane-1,3-dione
Benzenesulfonyl group
Aryl alkyl ketone
Benzoyl
1,3-diketone
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
1,3-dicarbonyl compound
Vinylogous halide
Sulfonyl
Sulfone
Cyclic ketone
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organochloride
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

sulfone (CHEBI:83465 )
aromatic ketone (CHEBI:83465 )
cyclohexanones (CHEBI:83465 )

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	2	ALOGPS
logP	1.75	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.2	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	85.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	77.86 m³·mol⁻¹	ChemAxon
Polarizability	30.76 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]+	169.21	30932474
DeepCCS	[M-H]-	166.847	30932474
DeepCCS	[M-2H]-	200.213	30932474
DeepCCS	[M+Na]+	175.44	30932474
AllCCS	[M+H]+	170.9	32859911
AllCCS	[M+H-H2O]+	167.6	32859911
AllCCS	[M+NH4]+	173.9	32859911
AllCCS	[M+Na]+	174.8	32859911
AllCCS	[M-H]-	170.4	32859911
AllCCS	[M+Na-2H]-	170.4	32859911
AllCCS	[M+HCOO]-	170.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulcotrione	CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)C1C(=O)CCCC1=O	3975.8	Standard polar	33892256
Sulcotrione	CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)C1C(=O)CCCC1=O	2634.1	Standard non polar	33892256
Sulcotrione	CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)C1C(=O)CCCC1=O	2715.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulcotrione,1TMS,isomer #1	C[Si](C)(C)OC1=C(C(=O)C2=CC=C(S(C)(=O)=O)C=C2Cl)C(=O)CCC1	2738.0	Semi standard non polar	33892256
Sulcotrione,1TMS,isomer #1	C[Si](C)(C)OC1=C(C(=O)C2=CC=C(S(C)(=O)=O)C=C2Cl)C(=O)CCC1	2699.1	Standard non polar	33892256
Sulcotrione,1TMS,isomer #1	C[Si](C)(C)OC1=C(C(=O)C2=CC=C(S(C)(=O)=O)C=C2Cl)C(=O)CCC1	3481.9	Standard polar	33892256
Sulcotrione,1TMS,isomer #2	C[Si](C)(C)OC1=CCCC(=O)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl	2755.5	Semi standard non polar	33892256
Sulcotrione,1TMS,isomer #2	C[Si](C)(C)OC1=CCCC(=O)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl	2660.0	Standard non polar	33892256
Sulcotrione,1TMS,isomer #2	C[Si](C)(C)OC1=CCCC(=O)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl	3450.8	Standard polar	33892256
Sulcotrione,2TMS,isomer #1	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl	2762.5	Semi standard non polar	33892256
Sulcotrione,2TMS,isomer #1	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl	2799.3	Standard non polar	33892256
Sulcotrione,2TMS,isomer #1	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl	3309.5	Standard polar	33892256
Sulcotrione,2TMS,isomer #2	C[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl	2742.9	Semi standard non polar	33892256
Sulcotrione,2TMS,isomer #2	C[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl	2767.0	Standard non polar	33892256
Sulcotrione,2TMS,isomer #2	C[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl	3309.8	Standard polar	33892256
Sulcotrione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C(=O)C2=CC=C(S(C)(=O)=O)C=C2Cl)C(=O)CCC1	2994.0	Semi standard non polar	33892256
Sulcotrione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C(=O)C2=CC=C(S(C)(=O)=O)C=C2Cl)C(=O)CCC1	2951.6	Standard non polar	33892256
Sulcotrione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C(=O)C2=CC=C(S(C)(=O)=O)C=C2Cl)C(=O)CCC1	3517.2	Standard polar	33892256
Sulcotrione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl	2965.9	Semi standard non polar	33892256
Sulcotrione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl	2888.8	Standard non polar	33892256
Sulcotrione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl	3498.1	Standard polar	33892256
Sulcotrione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl	3262.4	Semi standard non polar	33892256
Sulcotrione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl	3270.8	Standard non polar	33892256
Sulcotrione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl	3393.1	Standard polar	33892256
Sulcotrione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C(C)(C)C)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl	3212.1	Semi standard non polar	33892256
Sulcotrione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C(C)(C)C)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl	3214.6	Standard non polar	33892256
Sulcotrione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C(C)(C)C)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl	3391.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulcotrione GC-MS (Non-derivatized) - 70eV, Positive	splash10-000g-9461000000-ee35a3579dadf31a54b7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulcotrione 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulcotrione 50V, Positive-QTOF	splash10-01ot-0090000000-fc0d45edf9c905a11b5a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulcotrione 35V, Positive-QTOF	splash10-000i-0920000000-d74526fe107d8db96936	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulcotrione 35V, Negative-QTOF	splash10-0006-0090000000-934210a1c4930140ddb2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulcotrione 15V, Negative-QTOF	splash10-0006-0091000000-7abdd31dcea4c275e92d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulcotrione 10V, Positive-QTOF	splash10-0059-0009000000-6c5bb51de87de1fcd74e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulcotrione 90V, Positive-QTOF	splash10-014i-9200000000-29b622b29ca678ac81cc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulcotrione 55V, Positive-QTOF	splash10-03dr-0900000000-a2a43ef959cdb898e014	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulcotrione 40V, Positive-QTOF	splash10-06rj-0960000000-675260ab3002f873507a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulcotrione 80V, Positive-QTOF	splash10-03di-0920000000-f23ab21eda7fb8eb1185	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulcotrione 30V, Positive-QTOF	splash10-052r-0910000000-269ace95ce3b5f9e0bbb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulcotrione 45V, Negative-QTOF	splash10-0006-0090000000-817ed9c170e0ca0fc058	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulcotrione 75V, Negative-QTOF	splash10-014i-0090000000-c9ee15a707c3fc43689b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulcotrione 30V, Negative-QTOF	splash10-014l-0090000000-3f70be0dfe02abc5a0cc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulcotrione 15V, Negative-QTOF	splash10-0006-0091000000-147e6a962efe006d2249	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulcotrione 40V, Negative-QTOF	splash10-02t9-0090000000-789f8da7a8b56ee6d48f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulcotrione 35V, Positive-QTOF	splash10-06vi-2904000000-7e4710a5ce91a9fc12ad	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulcotrione 60V, Negative-QTOF	splash10-014i-0090000000-4ec8206ecc0e7eaeaef7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulcotrione 35V, Positive-QTOF	splash10-000i-0920000000-3ddb75eebaedf3e8ff59	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulcotrione 20V, Negative-QTOF	splash10-0006-0090000000-23678a99b53247c6433a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulcotrione 10V, Positive-QTOF	splash10-002r-0918000000-c7f1d70135dc75e9338e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulcotrione 20V, Positive-QTOF	splash10-00n0-3977000000-bf05ed09d9e020b3acb1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulcotrione 40V, Positive-QTOF	splash10-00ko-9200000000-82d2c5b89e36d70b0399	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulcotrione 10V, Negative-QTOF	splash10-004i-1209000000-e24ab772f58f251c967f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulcotrione 20V, Negative-QTOF	splash10-03fr-3913000000-386bb722cc5b6df4759b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulcotrione 40V, Negative-QTOF	splash10-004i-9100000000-046650bc30bdd9e0a01f	2019-02-23	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

82858

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

83465

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1626761

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 Sulcotrione (HMDB0258570)

MOL for HMDB0258570 (Sulcotrione)

3D MOL for HMDB0258570 (Sulcotrione)

3D SDF for HMDB0258570 (Sulcotrione)

3D-SDF for HMDB0258570 (Sulcotrione)

PDB for HMDB0258570 (Sulcotrione)

3D PDB for HMDB0258570 (Sulcotrione)

SMILES for HMDB0258570 (Sulcotrione)

INCHI for HMDB0258570 (Sulcotrione)

Structure for HMDB0258570 (Sulcotrione)

3D Structure for HMDB0258570 (Sulcotrione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra